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Journal articles on the topic 'L12 Compounds'

Author: Grafiati

Published: 6 September 2023

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1

Watanabe, Yoshimi. "Review, Role of L12 Modified (Al1−xMex)3Ti Intermetallic Compounds on Heterogeneous Nucleation of Alpha Aluminum Grains." MATEC Web of Conferences 326 (2020): 06008. http://dx.doi.org/10.1051/matecconf/202032606008.

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Al3Ti intermetallic compound with the tetragonal D022 structure undergoes a phase transformation to the high-symmetry L12 cubic structure by addition of third elements, Me. The lattice constants of some L12 modified (Al1−xMex)3Ti intermetallic compounds are closed to that of alpha aluminum. Therefore, it is expected that the addition of L12 modified (Al1−xMex)3Ti intermetallic compound particles show good grain refining performance of cast aluminum. In this paper, our recent results on novel refines containing heterogeneous nucleation site particles of L12 modified (Al1−xMex)3Ti intermetallic compounds have been reviewed.

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2

Abdank-Kozubski, Rafal, Mirosław Kozłowski, S. Czekaj, Veronique Pierron-Bohnes, and Wolfgang Pfeiler. "Atomic Migration as a Mechanism of Superstructure Formation in Intermetallic Compounds." Defect and Diffusion Forum 237-240 (April 2005): 609–20. http://dx.doi.org/10.4028/www.scientific.net/ddf.237-240.609.

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“Order-order” relaxations driven by atomic migration in superstructures proceed in nonsteady- state of a system, which relaxes to the equilibrium atomic configuration. Hence, the corresponding studies are complementary to standard steady-state diffusion investigations. Two time scales operating in “order-order” relaxations in L12-ordered (Ni3Al) and L10-ordered (FePd, FePt) binary intermetallics were experimentally observed. On the other hand, in B2-ordered NiAl – known of a giant vacancy concentration, “order-order” relaxations appeared surprisingly slow. Definite relationships between the activation energies for diffusion ( ) D A E and “order-order” relaxations ( ) O O A E − were revealed: ( ) D A E < ( ) O O A E − in L12-type superstructure; ( ) D A E ³ ( ) O O A E − in L10- and in B2-type superstructures. Corresponding simulation studies elucidated the specific atomistic mechanism of the processes. It has been shown that different time scales active in “order-order” relaxations in L12 and L10-ordered systems follow from specific atomic-jump correlations, which result from non-steady-state conditions and particular superlattice geometries: the availability of easy diffusion channels. A model of “order-order” kinetics in NiAl as controlled by a triple-defect mechanism is proposed.

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3

Kumer, Ajoy, Unesco Chakma, Md Masud Rana, Akhel Chandro, Shopnil Akash, Mona M. Elseehy, Sarah Albogami, and Ahmed M. El-Shehawi. "Investigation of the New Inhibitors by Sulfadiazine and Modified Derivatives of α-D-glucopyranoside for White Spot Syndrome Virus Disease of Shrimp by In Silico: Quantum Calculations, Molecular Docking, ADMET and Molecular Dynamics Study." Molecules 27, no. 12 (June 8, 2022): 3694. http://dx.doi.org/10.3390/molecules27123694.

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The α-D-glucopyranoside and its derivatives were as the cardinal investigation for developing an effective medication to treat the highest deadly white spot syndrome virus (WSSV) diseases in Shrimp. In our forthcoming work, both computational tools, such as molecular docking, quantum calculations, pharmaceutical kinetics, ADMET, and their molecular dynamics, as well as the experimental trial against WSSV, were executed to develop novel inhibitors. In the beginning, molecular docking was carried out to determine inhibitors of the four targeted proteins of WSSV (PDB ID: 2ED6, 2GJ2, 2GJI, and 2EDM), and to determine the binding energies and interactions of ligands and proteins after docking. The range of binding affinity was found to be between −5.40 and −7.00 kcal/mol for the protein 2DEM, from −5.10 to 6.90 kcal/mol for the protein 2GJ2, from −4.70 to −6.2 kcal/mol against 2GJI, and from −5.5 kcal/mol to −6.6 kcal/mol for the evolved protein 2ED6 whereas the L01 and L03 display the highest binding energy in the protein 2EDM. After that, the top-ranked compounds (L01, L02, L03, L04, and L05), based on their high binding energies, were tested for molecular dynamics (MD) simulations of 100 ns to verify the docking validation and stability of the docked complex by calculating the root mean square deviation (RMSD) and root mean square fluctuation (RMSF). The molecules with the highest binding energy were then picked and compared to the standard drugs that were been applied to fish experimentally to evaluate the treatment at various doses. Consequently, approximately 40–45% cure rate was obtained by applying the dose of oxytetracycline (OTC) 50% with vitamin C with the 10.0 g/kg feed for 10 days. These drugs (L09 to L12) have also been executed for molecular docking to compare with α-D-glucopyranoside and its derivatives (L01 to L08). Next, the evaluation of pharmacokinetic parameters, such as drug-likeness and Lipinski’s principles; absorption; distribution; metabolism; excretion; and toxicity (ADMET) factors, were employed gradually to further evaluate their suitability as inhibitors. It was discovered that all ligands (L01 to L12) were devoid of hepatotoxicity, and the AMES toxicity excluded L05. Additionally, all of the compounds convey a significant aqueous solubility and cannot permeate the blood-brain barrier. Moreover, quantum calculations based on density functional theory (DFT) provide the most solid evidence and testimony regarding their chemical stability, chemical reactivity, biological relevance, reactive nature and specific part of reactivity. The computational and virtual screenings for in silico study reveals that these chosen compounds (L01 to L08) have conducted the inhibitory effect to convey as a possible medication against the WSSV than existing drugs (L09, L10, L11 and L12) in the market. Next the drugs (L09, L10, L11 and L12) have been used in trials.

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4

Yamanaka, Syuki, Ken-ichi Ikeda, and Seiji Miura. "Effect of Multi-Elements Substitution on the Mechanical Properties of Intermetallic Compound." MRS Advances 4, no. 25-26 (2019): 1497–502. http://dx.doi.org/10.1557/adv.2019.119.

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ABSTRACTIt is well known that various elements substitute for a certain sub-lattice of intermetallic compounds. There have been various experimental investigations of the effects of substituted elements on mechanical properties, however, there are few reports describing the effects of multi-element substitution. In the present study, L12-type compounds A3B (Ni3Al and Co3(Al,W)) were selected as model compounds because their substitution behavior is well known. It was reported that various elements such as Ni, Co, Cu, Pd and Pt occupy the A-site, whereas Al, Si, Ga, Ge, Ti, V, Nb, Ta, Mo, and W occupy the B-site. These elements are expected to introduce local lattice distortion, which may affect the motion of dislocations over a wide range of temperatures. Several alloys composed of five or more elements including Ni, Co, Al, Mo, and W, were prepared using an Ar-arc melting machine and heat-treated. Several alloys were found to include an (Ni, Co)3(Al, Mo, W, …)-L12 compound as a constituent phase. The nano-hardness of these L12 phases was higher than that of the high-strength Co3(Al,W)-L12 compound, confirming that multi-element substitution is an effective way to improve the mechanical properties of an intermetallic compound without decreasing the phase stability.

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5

Reeta, Seung Cheol Baek, Jae Pil Lee, T. M. Rangarajan, Ayushee, Rishi Pal Singh, Manjula Singh, et al. "Ethyl Acetohydroxamate Incorporated Chalcones: Unveiling a Novel Class of Chalcones for Multitarget Monoamine Oxidase-B Inhibitors Against Alzheimer’s Disease." CNS & Neurological Disorders - Drug Targets 18, no. 8 (December 30, 2019): 643–54. http://dx.doi.org/10.2174/1871527318666190906101326.

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Background: Chalcones are considered as the selective scaffold for the inhibition of MAO-B. Objective: A previously synthesized ethyl acetohydroxamate-chalcones (L1-L22) were studied for their inhibitory activities against human recombinant monoamine oxidase A and B (hMAO-A and hMAO-B, respectively) and acetylcholinesterase (AChE) as multi-target directed ligands for the treatment of Alzheimer’s Disease (AD). Methods: Enzyme inhibition studies of MAO-A, MAO-B and AChE is carried out. Computational studies such as Molecular docking, Molecular Mechanics/Generalized Born Surface Area calculations, ADMET prediction, and protein target prediction are also performed. Results: Among the screened compounds, compound L3 has most potent hMAO-B inhibition with an IC50 value of 0.028 ± 0.0016 µM, and other compounds, L1, L2, L4, L8, L12, and L21 showed significant potent hMAO-B inhibition with IC50 values of 0.051 ± 0.0014, 0.086 ± 0.0035, 0.036 ± 0.0011, 0.096 ± 0.0061, 0.083 ± 0.0016, and 0.038 ± 0.0021 µM, respectively. On the other hand, among the tested compounds, compound L13 showed highest hMAO-A inhibition with an IC50 value of 0.51± 0.051 µM and L9 has a significant value of 1.85 ± 0.045 µM. However, the compounds L3 and L4 only showed high selectivities for hMAO-B with Selectivity Index (SI) values of 621.4 and 416.7, respectively. Among the substituents in ring A of ethyl acetohydroxamate-chalcones (L1-L9), F atom at p-position (L3) showed highest inhibitory effect against hMAO-B. This result supports the uniqness and bizarre behavior of fluorine. Moreover, chalcones L3, L4, L9, L11, and L12 showed potential AChE inhibitory effect with IC50 values of 0.67, 0.85, 0.39, 0.30, and 0.45 µM, respectively. Inhibitions of hMAO-B by L3 or L4 were recovered to the level of the reversible reference (lazabemide), and were competitive with Ki values of 0.0030 ± 0.0002 and 0.0046 ± 0.0005 µM, respectively. Inhibitions of AChE by L3 and L11 were of the competitive and mixed types with Ki values of 0.30 ± 0.044 and 0.14 ± 0.0054 µM, respectively. Conclusion: The studies indicated that L3 and L4 are considered to be promising multitarget drug molecules with potent, selective, and reversible competitive inhibitors of hMAO-B and with highly potent AChE inhibitory effect.

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6

Balagurov, Anatoly M., Nataliya Yu Samoylova, Ivan A. Bobrikov, Sergey V. Sumnikov, and Igor S. Golovin. "The first- and second-order isothermal phase transitions in Fe3Ga-type compounds." Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 75, no. 6 (November 9, 2019): 1024–33. http://dx.doi.org/10.1107/s2052520619013106.

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Structural features and kinetics of the transition between ordered metastable b.c.c.-derived D03 and equilibrium f.c.c.-derived L12 phases of Fe–xGa alloys (x = 27.2% and 28.0%) have been analyzed by in situ real-time neutron diffraction during isothermal annealing in the temperature range 405–470°C. It has been revealed that the transition proceeds with alternation of the first- and second-order phase transformations according to a D03 → A2 → A1 → L12 scheme, where A2 and A1 are disordered b.c.c. and f.c.c. structures. Deformations of the crystal lattice that arise due to these transitions are determined. The kinetics of the L12 phase nucleation and growth were analyzed in the frame of the Johnson–Mehl–Avrami–Kolmogorov (JMAK) model; however, only the early stage of the D03 → L12 transition is well described by the JMAK equation. The value of the Avrami exponent corresponds to the constant growth rate of the new L12 phase and decreasing nucleation rate in the Fe–27.2Ga alloy and indicates the presence of pre-existing nucleation centres of the L12 phase in the Fe–28.0Ga alloy.

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7

Carlsson, A. E., and P. J. Meschter. "Relative stability of LI2, DO22, and DO23 structures in MAl3 compounds." Journal of Materials Research 4, no. 5 (October 1989): 1060–63. http://dx.doi.org/10.1557/jmr.1989.1060.

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The structural energy differences between cubic LI2 and tetragonal DO22 crystal structures are calculated for MAl3 compounds, where M is a group III, IV, or V transition metal. The stability of the DO22 structure relative to L12 increases rapidly as the transition-metal d-electron count increases. Typical values of E(DO22) – E(L12) are 0.1–0.15 eV/atom (9600–14500 J/g-atom) for group III,  0.05 eV/atom ( 4800 J/g-atom) for group IV, and ∼ –0.2 eV/atom (∼ –19000 J/g-atom) for group V trialuminides. Similar trends are calculated for the DO23/L12 energy difference. The calculated electronic densities of states (DOS) show that each structure has a minimum in the DOS distribution at a characteristic d-electron count. The preferred crystal structure for a given compound is the one in which the Fermi level lies in the minimum.

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8

Yang, Yunfei, Changhao Wang, Junhao Sun, Shilei Li, Wei Liu, Hao Wu, and Jinshu Wang. "First-Principles Study of Mechanical and Thermodynamic Properties of Binary and Ternary CoX (X = W and Mo) Intermetallic Compounds." Materials 14, no. 6 (March 13, 2021): 1404. http://dx.doi.org/10.3390/ma14061404.

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In this study, the structural, elastic, and thermodynamic properties of DO19 and L12 structured Co3X (X = W, Mo or both W and Mo) and μ structured Co7X6 were investigated using the density functional theory implemented in the pseudo-potential plane wave. The obtained lattice constants were observed to be in good agreement with the available experimental data. With respect to the calculated mechanical properties and Poisson’s ratio, the DO19-Co3X, L12-Co3X, and μ-Co7X6 compounds were noted to be mechanically stable and possessed an optimal ductile behavior; however, L12-Co3X exhibited higher strength and brittleness than DO19-Co3X. Moreover, the quasi-harmonic Debye–Grüneisen approach was confirmed to be valid in describing the temperature-dependent thermodynamic properties of the Co3X and Co7X6 compounds, including heat capacity, vibrational entropy, and Gibbs free energy. Based on the calculated Gibbs free energy of DO19-Co3X and L12-Co7X6, the phase transformation temperatures for DO19-Co3X to L12-Co7X6 were determined and obtained values were noted to match well with the experiment results.

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9

Izumi, Osamu, and Takayuki Takasugi. "Mechanisms of ductility improvement in L12 compounds." Journal of Materials Research 3, no. 3 (June 1988): 426–40. http://dx.doi.org/10.1557/jmr.1988.0426.

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The present article first describes some characteristics of structure, chemistry, and electronic (bond) nature for grain boundaries in the A3B Li2-type intermetallic compounds. Next, the phenomenological aspects for the grain boundary brittleness of the Li2-type intermetallic compounds are reviewed with respect to the combination of the constituent atoms, the alloying effect, the stoichiometry effect, and a role of impurity or gaseous atoms. It is emphasized that the brittleness of grain boundaries in the intermetallic compounds is directly controlled by the atomistic and electronic structures at grain boundary regions. Based on these systematic investigations, it is suggested that the brittleness of the Li2-type intermetallic compounds can be manipulated by appropriate control of composition and the corresponding electrochemical bond environment at grain boundary planes and by control of test environment. Furthermore, some examples of the materials development are described.

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10

Himuro, Yoshiyuki, Katsumi Koyama, and Yoichiro Bekki. "Precipitation Behaviour of Zirconium Compounds in Zr-Bearing Al-Mg-Si Alloy." Materials Science Forum 519-521 (July 2006): 501–6. http://dx.doi.org/10.4028/www.scientific.net/msf.519-521.501.

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In commercial aluminum alloys, Zr is recognized as an important additional element improving their properties such as strength, corrosion resistivily, and so on. It forms very fine particles of the metastable Al3Zr phase with L12 ordered configuration, in the case of alloys without Si. On the other hand, the DO22-type (Al, Si)3Zr phase besides the L12-type Al3Zr phase is precipitated in alloys including large amounts of Si, such as 6000 series. In this study the main stress falls on precipitation behavior of these Zr compounds in a Zr bearing Al-Mg-Si alloy. The Al-0.67Mg-0.97Si-0.37Zr alloy was cast into a metal mold and hot-rolled to a 5 mm thick plate. A lot of fine L12-type Al3Zr particles were coherently precipitated in the matrix by aging the plate at 673K. The aged plate was cold-rolled to a 1 mm thick sheet and annealed at 553-813K, and then microstructure was investigated by using a transmission electron microscope. It was realized that fine coherent L12-type Al3Zr particles are transformed to incoherent and coarse DO22-type (Al, Si)3Zr particles through recrystallization. The DO22-type (Al, Si)3Zr particles reduced recrystallized grain size owing to their pinning effect.

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11

Jang, Ok Jun, Cheol-Woong Yang, and Dong Bok Lee. "Transmission Electron Microscopy Characterization of Thermomechanically Treated Al3Ti–(8, 10, 15)% Cr Intermetallics." Microscopy and Microanalysis 19, S5 (August 2013): 89–94. http://dx.doi.org/10.1017/s1431927613012403.

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AbstractThe ordered L12-type Al3Ti–(8, 10, 15)% Cr intermetallic compounds, namely, Al67Ti25Cr8, Al66Ti24Cr10, and Al59Ti26Cr15, were prepared by induction melting followed by thermomechanical treatment. Their microstructure, compositional variation, and crystal structure were characterized using X-ray diffraction, optical microscopy, and scanning and transmission electron microscopy equipped with energy-dispersive spectroscopy. The Al67Ti25Cr8 alloy consisted of the L12-Al3Ti matrix and precipitates of α2-Ti3Al, D022-Al3Ti, and γ-TiAl. The Al66Ti24Cr10 and Al59Ti26Cr15 alloys consisted of the L12-Al3Ti matrix and grains of α-TiAl and β-Cr.

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12

Deng, Yong He. "Study of the Mechanical and Thermodynamic Properties on NiAl and Ni₃Al." Applied Mechanics and Materials 584-586 (July 2014): 1256–63. http://dx.doi.org/10.4028/www.scientific.net/amm.584-586.1256.

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The stuctural, elastic and thermodynamic properties of B2-NiAl and L12-Ni3Al intermetallic compounds are systemically investigated. Using a first principle pseudopotential plane-wave method, several basic mechanical parameters of B2-NiAl and L12-Ni3Al crystals, such as the equilibrium volume, the bulk modulus, the elastic constants, the Zener anisotropy factor, the Poisson’s ratio, the Young’s modulus and isotropic shear modulus are firstly calculated. And then the temperature dependence of the equilibrium volume, the bulk modulus, the thermal expansion coefficient, the heat capacity, the Debye temperature and the Grüneisen parameter are further evaluated in the framework of a quasi-harmonic Debye model. Finally, a special attention is paied on the mutual influence of pressure and temperature on mechenical and thermodynanic properties of B2-NiAl and L12-Ni3Al intermetallic compounds in the range of 0-20 GPa and 0-1000 K.

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13

Hong, T., and A. J. Freeman. "Effect of ternary additions on the structural stability and electronic structure of intermetallic compounds: Al3Ti + Cu." Journal of Materials Research 6, no. 2 (February 1991): 330–38. http://dx.doi.org/10.1557/jmr.1991.0330.

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The effects of substituting Cu for either Ti or Al in Al3Ti were studied by the first-principles local density self-consistent linear muffin tin orbital method. The Cu atoms are found to strongly favor Al sites and to promote the stability of the L12 phase, in agreement with experiment. Surprisingly, the rigid band model is closely followed when Cu substitutes for Al. However, the structure of the density of states undergoes remarkable changes if Cu substitutes for Ti; a much weaker hybridization occurs in both L12- and DO22-like structures, giving rise to weaker binding effects. The modification of bond directionality upon Cu addition is determined by comparing the charge density for the structures calculated with those of pure Al3Ti. The effect of tetragonal distortion is also examined. By comparing with the bonding characteristics of pure Al3Ti in the L12 and DO22 structures, the addition of Cu to Al3Ti is found to be equivalent to the tetragonal distortion in DO22 Al3Ti as far as bonding is concerned, resulting in the stabilized L12-like structure for (AlCu)3Ti. The semi-empirical inverse relation between the structural stability and the density of states at Fermi energy is well established.

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14

Dimiduk, D. M. "Dislocation structures and anomalous flow in L12 compounds." Journal de Physique III 1, no. 6 (June 1991): 1025–53. http://dx.doi.org/10.1051/jp3:1991170.

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15

Yasuda, H., T. Takasugi, and M. Koiwa. "Elasticity of Ni-based L12-type intermetallic compounds." Acta Metallurgica et Materialia 40, no. 2 (February 1992): 381–87. http://dx.doi.org/10.1016/0956-7151(92)90312-3.

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16

Harada, Yoshihisa, and David C. Dunand. "Microstructure and Hardness of Scandium Trialuminide with Ternary Rare-Earth Additions." Materials Science Forum 539-543 (March 2007): 1565–70. http://dx.doi.org/10.4028/www.scientific.net/msf.539-543.1565.

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The microstructure of ternary Al3(Sc1-yREy) intermetallic compounds (where RE is one of the rare-earth elements La, Ce, Nd, Sm, Eu, Yb or Lu), was investigated as a function of RE concentration for 0<y≤0.75. Alloys with La, Ce, Nd, Sm or Eu additions consist of a L12 phase containing a dendritic second phase with D019 (La, Ce, Nd, Sm) or C11b (Eu) structure. Alloys with Yb or Lu additions show a single L12 phase. The RE solubility limits at 1373 K in the L12-Al3(Sc1-yREy) phase are very low for La, Nd, Ce and Eu (0.08-0.41 at.% or y=0.0032-0.0164), low for Sm (3.22 at.% or y=0.1288) and complete for Yb and Lu. The lattice parameter of the L12 solid-solution increases linearly with RE concentration and the magnitude of this effect is correlated with the atomic size mismatch between Sc and the RE elements. The Vickers micro-hardness of the L12 solid-solution increases linearly with increasing RE concentration.

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17

Hagihara, Koji, Naoyuki Yokotani, and Yukichi Umakoshi. "Temperature and Orientation Dependence of Fracture Behavior of Directionally Solidified Duplex-Phase Crystals Composed of Ni₃X-Type Intermetallic Compounds." Materials Science Forum 512 (April 2006): 67–72. http://dx.doi.org/10.4028/www.scientific.net/msf.512.67.

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Fracture behaviors of three directionally solidified (DS) duplex-phase alloys composed of Ni3Nb(D0a)/Ni3Al(L12), Ni6TaAl(D024)/Ni3Al(L12) and Ni3Ti(D024)/Ni3Si(L12) phases, respectively were investigated by three-point bending tests, focusing on temperature and orientation dependence. The temperature-toughness relation showed dissimilar curves depending on alloy. The increasing rate of fracture toughness was the highest in the Ni3Al/Ni3Nb alloy with fine lamellar structure and was the lowest in the Ni3Al/Ni6TaAl alloy with rod-like precipitates. The controlling mechanism for the temperature dependence of fracture behavior of Ni3Al/Ni3Nb alloys was discussed.

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18

Munroe, P. R., and I. Baker. "Ternary atom site location in L12-structured intermetallic compounds." Journal of Materials Research 6, no. 5 (May 1991): 943–49. http://dx.doi.org/10.1557/jmr.1991.0943.

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Ternary sublattice site occupancy in two L12-structured intermetallic compounds were evaluated by a transmission electron microscope technique called ALCHEMI, or atom site location by channeling enhanced microanalysis, and by x-ray diffractometry, through measuring the relative integrated intensity of fundamental and superlattice x-ray diffraction peaks. The x-ray diffractometry showed that in nickel-rich Ni3Al + Hf hafnium was found to occupy preferentially the aluminum sublattice, and in a multiphase alloy an L12-structured phase with the composition Al74.2Ti19Ni6.8 nickel atoms showed a strong preference for the titanium sublattice. The ALCHEMI data broadly agreed with the x-ray results for Ni3Al but gave completely the opposite result, i.e., a preference of nickel for the titanium sublattice, for Al3Ti. The methods of ALCHEMI and x-ray diffractometry are compared, and it is concluded that ALCHEMI data may be easily convoluted by peak overlap and delocalization effects.

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19

Wang, Jing, Xuxiao Tang, Qiulu Chu, Mengyu Zhang, Yingzhong Zhang, and Baohua Xu. "Characterization of the Volatile Compounds in Camellia oleifera Seed Oil from Different Geographic Origins." Molecules 27, no. 1 (January 4, 2022): 308. http://dx.doi.org/10.3390/molecules27010308.

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Volatile flavor of edible oils is an important quality index and factor affecting consumer choice. The purpose of this investigation was to characterize virgin Camellia oleifera seed oil (VCO) samples from different locations in southern China in terms of their volatile compounds to show the classification of VCO with respect to geography. Different samples from 20 producing VCO regions were collected in 2020 growing season, at almost the same maturity stage, and processed under the same conditions. Headspace solid-phase microextraction (HS-SPME) with a gas chromatography–mass spectrometer system (GC–MS) was used to analyze volatile compounds. A total of 348 volatiles were characterized, including aldehydes, ketones, alcohols, acids, esters, alkenes, alkanes, furans, phenols, and benzene; the relative contents ranged from 7.80–58.68%, 1.73–12.52%, 2.91–37.07%, 2.73–46.50%, 0.99–12.01%, 0.40–14.95%, 0.00–27.23%, 0.00–3.75%, 0.00–7.34%, and 0.00–1.55%, respectively. The VCO geographical origins with the largest number of volatile compounds was Xixiangtang of Guangxi (L17), and the least was Beireng of Hainan (L19). A total of 23 common and 98 unique volatile compounds were detected that reflected the basic and characteristic flavor of VCO, respectively. After PCA, heatmap and PLS-DA analysis, Longchuan of Guangdong (L8), Qingshanhu of Jiangxi (L16), and Panlong of Yunnan (L20) were in one group where the annual average temperatures are relatively low, where annual rainfalls are also low. Guangning of Guangdong (L6), Yunan of Guangdong (L7), Xingning of Guangdong (L9), Tianhe of Guangdong (L10), Xuwen of Guangdong (L11), and Xiuying of Hainan (L18) were in another group where the annual average temperatures are relatively high, and the altitudes are low. Hence, volatile compound distributions confirmed the differences among the VCO samples from these geographical areas, and the provenance difference evaluation can be carried out by flavor.

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20

Morris, D. G. "Dislocations in plastically deformed L12 compounds based on Al3Ti." Journal of Materials Research 7, no. 2 (February 1992): 303–12. http://dx.doi.org/10.1557/jmr.1992.0303.

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The fine structure of dislocations in lightly deformed samples of several cubic ordered alloys with composition based on Al3Ti has been examined by weak beam electron microscopy. For all the materials examined the dislocations tend to dissociate into two 1/2(110) partials separated by APB. Dislocation dissociation is not complete at very small strains and the strain required to dissociate, as well as the dissociation distance, varies from one alloy to another. Improvements in ductility achieved by alloying are directly related to the ease and extent of this dissociation.

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21

Brown, S. A., and K. S. Kumar. "Fracture toughness of the L12 compounds Al66Ti25Mn9 and Al66Ti25Cr9." Journal of Materials Research 8, no. 8 (August 1993): 1763–66. http://dx.doi.org/10.1557/jmr.1993.1763.

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22

Nakajima, Hideo. "Diffusion in B2-type and L12-type Intermetallic Compounds." Materia Japan 35, no. 10 (1996): 1065–69. http://dx.doi.org/10.2320/materia.35.1065.

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23

Mabuchi, Hiroshi. "Combustion Synthesis of L12 Compounds in Al3Ti-base Alloys." Materia Japan 35, no. 6 (1996): 637–41. http://dx.doi.org/10.2320/materia.35.637.

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24

Mabuchi, Hiroshi, and Yutaka Nakayama. "Development of Al-Ti-X ternary L12 intermetallic compounds." Bulletin of the Japan Institute of Metals 30, no. 1 (1991): 24–30. http://dx.doi.org/10.2320/materia1962.30.24.

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25

Eberhart, M. E., and D. D. Vvedensky. "Model for ductility-enhancement in the L12 intermetallic compounds." Scripta Metallurgica 22, no. 8 (January 1988): 1183–88. http://dx.doi.org/10.1016/s0036-9748(88)80128-5.

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26

Nakayama, Y., and H. Mabuchi. "Formation of ternary L12 compounds in Al3Ti-base alloys." Intermetallics 1, no. 1 (January 1993): 41–48. http://dx.doi.org/10.1016/0966-9795(93)90020-v.

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27

Solov'eva, Yu V., B. I. Burtsev, and V. A. Starenchenko. "Dislocation Creep of Single-Crystalline L12-Superlattice Intermetallic Compounds." Russian Physics Journal 48, no. 9 (September 2005): 919–28. http://dx.doi.org/10.1007/s11182-006-0005-0.

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28

Vamsi, K. V., and S. Karthikeyan. "Deformation modes and yield strength anomaly in L12 compounds." Journal of Alloys and Compounds 860 (April 2021): 158411. http://dx.doi.org/10.1016/j.jallcom.2020.158411.

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29

Carlsson, A. E., and P. J. Meschter. "Relative stabilities of L12 and DO22 structures in ternary MAl3-base aluminides." Journal of Materials Research 5, no. 12 (December 1990): 2813–18. http://dx.doi.org/10.1557/jmr.1990.2813.

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The effects of additions of Fe and Zn on the relative stabilities of the cubic L12 and tetragonal DO22 structures in TiAl3- and NbAl3-base alloys are evaluated using ab initio electronic band calculations. The Fe or Zn distribution on the aluminum sublattice is modeled by a periodic array which corresponds to alloying additions of 12.5 or 25 at.% Fe or Zn. Addition of 12.5 at.% Fe is sufficient to stabilize the L12 structure in both TiAl3- and NbAl3-base alloys. Interpolation of the structural energy differences suggests that the DO22 and L12 structures have the same energy at ∼4.5 at.% Fe in Ti(Al, Fe)3, in agreement with experiment,1,2 and at ∼11 at.% Fe in Nb(Al, Fe)3. The L12 stabilization effect per atom of Zn in Nb(Al, Zn)3 is approximately half as large as that of Fe. The stable structure is the one for which the Fermi energy lies in a minimum in the density-of-states (DOS) distribution, as in the binary compounds. The results are explained on the basis of a simple model involving charge transfer to alloying additions on the Al sublattice.

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30

MISHIMA, Yoshinao, Yoshihiro OYA, and Tomoo SUZUKI. "Characteristic mechanical properties and phase stability of L12 intermetallic compounds." Transactions of the Iron and Steel Institute of Japan 25, no. 11 (1985): 1171–78. http://dx.doi.org/10.2355/isijinternational1966.25.1171.

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31

Murch, G. E., and I. V. Belova. "Diffusion in nickel-based intermetallic compounds taking the L12 structure." Journal of Materials Processing Technology 118, no. 1-3 (December 2001): 82–87. http://dx.doi.org/10.1016/s0924-0136(01)00872-x.

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32

Brown, S. A., K. S. Kumar, and J. D. Whittenberger. "Compression behavior of the forged L12 compounds Al67Ti25Cr8 and Al66Ti25Mn9." Scripta Metallurgica et Materialia 24, no. 10 (October 1990): 2001–6. http://dx.doi.org/10.1016/0956-716x(90)90066-p.

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33

Khantha, M., J. Cserti, and V. Vitek. "On the pinning mechanism of screw dislocations in L12 compounds." Scripta Metallurgica et Materialia 27, no. 4 (August 1992): 487–92. http://dx.doi.org/10.1016/0956-716x(92)90216-2.

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34

Farkas, D., and V. Rangarajan. "Geometrical models for symmetrical tilt boundaries in L12 ordered compounds." Acta Metallurgica 35, no. 2 (February 1987): 353–65. http://dx.doi.org/10.1016/0001-6160(87)90243-4.

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35

Ipser, Herbert. "A3B Intermetallics: Defect chemistry and nonstoichiometry." Pure and Applied Chemistry 79, no. 10 (January 1, 2007): 1675–89. http://dx.doi.org/10.1351/pac200779101675.

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The defect chemistry of different ordered intermetallic compounds with the A3B stoichiometry was investigated. Three groups were distinguished according to their crystal structure: L12 compounds (Ni3Al, Ni3Ga, Pt3Ga, Pt3In), D019 compounds (Ti3Al), and D03 compounds (Fe3Al, Ni3Sb). Statistical-thermodynamic models were derived based on a Wagner-Schottky approach, and the calculated activity curves (thermodynamic activity vs. composition) were compared with experimental activity data. In this way, we attempted to obtain at least estimated values for the energies of formation of the different types of point defects present in the corresponding compound, both as configurational defects (which are responsible for nonstoichiometry) and as thermal defects. In the majority of cases, thermodynamic activities had to be determined experimentally in the present study, using either an emf method with a solid electrolyte (Ni3Ga, Pt3Ga, Pt3In, Fe3Al) or a Knudsen cell-mass spectrometric method (Ni3Sb).

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36

Takasugi, Takayuki. "Effect of Microstructure on Moisture-induced Embrittlement of L12 Intermetallic Compounds." ISIJ International 43, no. 4 (2003): 564–72. http://dx.doi.org/10.2355/isijinternational.43.564.

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37

Mabuchi, H., K. Hirukawa, K. Katayama, H. Tsuda, and Y. Nakayama. "Formation of ternary L12 compounds in TiAl3-base alloys containing Ag." Scripta Metallurgica et Materialia 24, no. 8 (August 1990): 1553–58. http://dx.doi.org/10.1016/0956-716x(90)90431-f.

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38

Vamsi, K. V., and Tresa M. Pollock. "A new proximate structure for the APB (111) in L12 compounds." Scripta Materialia 182 (June 2020): 38–42. http://dx.doi.org/10.1016/j.scriptamat.2020.02.038.

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39

Mabuchi, Hiroshi, Ken-ichi Hirukawa, and Yutaka Nakayama. "Formation of structural L12 compounds in TiAl3-base alloys containing Mn." Scripta Metallurgica 23, no. 10 (October 1989): 1761–65. http://dx.doi.org/10.1016/0036-9748(89)90357-8.

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40

Pak, Han-Ryong, and O. T. Inal. "Ductile/brittle grain-boundary fracture behaviour of L12-type intermetallic compounds." Journal of Materials Science 22, no. 6 (June 1987): 1945–48. http://dx.doi.org/10.1007/bf01132921.

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41

Huang, C., Y. Yamabe-Mitarai, X. H. Yu, and H. Harada. "Continuous solid solution between two L12 compounds in a quaternary system." Intermetallics 12, no. 6 (June 2004): 619–23. http://dx.doi.org/10.1016/j.intermet.2004.03.009.

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42

Boulechfar, R., A. Trad Khodja, Y. Khenioui, H. Meradji, S. Drablia, Z. Chouahda, S. Ghemid, S. H. Naqib, R. Khenata, and X. T. Wang. "First-principle study of the structural, mechanical, electronic and thermodynamic properties of intermetallic compounds: Pd3M (M=Sc, Y)." International Journal of Modern Physics B 33, no. 27 (October 30, 2019): 1950321. http://dx.doi.org/10.1142/s0217979219503211.

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The mechanical, electronic and thermodynamic properties of Pd3M (M[Formula: see text]=[Formula: see text]Sc, Y) compounds have been investigated using the Full Potential Linearized Augmented Plane Wave (FP-LAPW) formalism. The generalized gradient approximation (GGA) is used to treat the exchange–correlation terms. The calculated formation enthalpies and the cohesive energies reveal that the L12 structure is more stable than the D0[Formula: see text] one. The obtained lattice parameters and bulk modulus calculations conform well to the available experimental and theoretical results. The elastic and mechanical properties are analyzed and results show that both compounds are ductile in nature. The Debye temperature and melting temperature are also estimated and are in a good agreement with experimental findings. The total and partial densities of states are determined for L12 and D0[Formula: see text] structures. The density of states at the Fermi level, [Formula: see text]([Formula: see text]), indicates electronic stability for both compounds. The presence of the pseudo-gap near the Fermi level is suggestive of formation of directional covalent bonding. The number of bonding electrons per atom [Formula: see text] and the electronic specific heat coefficient [Formula: see text] are also determined. The quasi-harmonic Debye model has been used to explore the temperature and pressure effects on the thermodynamic properties for both compounds.

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43

Nakajima, Hideo, and Ryusuke Nakamura. "Diffusion in Intermetallic Compounds and Fabrication of Hollow Nanoparticles through Kirkendall Effect." Journal of Nano Research 7 (July 2009): 1–10. http://dx.doi.org/10.4028/www.scientific.net/jnanor.7.1.

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. In intermetallic compounds, random vacancy motion is not possible as it would disrupt the equilibrium ordered arrangement of atoms on lattice sites. In view of this limitation, various atomistic models have been proposed, which allow atom-vacancy exchanges to take place without concomitant long range disordering. For a L12 -type A3B structure, the major element A diffuses faster than the minor element B. The trend is attributed to the different diffusing paths; A atoms can diffuse through site exchanges with a neighbouring vacancy on its own sublattice, while the jump of a B atom to a neighbouring site always creates wrong bonds. For L10-type structures such as γ-TiAl, significant diffusion anisotropy is observed; Ti atoms diffuse on the Ti sublattice, while Al atoms also diffuse on the Ti sublattice. The formation of hollow metal oxide nanoparticles through the oxidation process has been studied by transmission electron microscopy for Cu, Zn, Al, Pb and Ni. The hollow structure is obtained as a result of vacancy aggregation, resulting from the rapid outward diffusion of metal ions through the oxide layer during the oxidation process. This suggests the occurrence of two different diffusion processes in the formation of hollow oxides.

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44

Farkas, D., S. J. Zhou, C. Vailhé, B. Mutasa, and J. Panova. "Embedded atom calculations of unstable stacking fault energies and surface energies in intermetallics." Journal of Materials Research 12, no. 1 (January 1997): 93–99. http://dx.doi.org/10.1557/jmr.1997.0015.

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We performed embedded atom method calculations of surface energies and unstable stacking fault energies for a series of intermetallics for which interatomic potentials of the embedded atom type have recently been developed. These results were analyzed and applied to the prediction of relative ductility of these materials using the various current theories. Series of alloys with the B2 ordered structure were studied, and the results were compared to those in pure body-centered cubic (bcc) Fe. Ordered compounds with L12 and L10 structures based on the face-centered cubic (fcc) lattice were also studied. It was found that there is a correlation between the values of the antiphase boundary (APB) energies in B2 alloys and their unstable stacking fault energies. Materials with higher APB energies tend to have higher unstable stacking fault energies, leading to an increased tendency to brittle fracture.

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45

Aslan, Uğur, and Tahir Çağın. "Influence of H-Content on Thermo-Mechanical Properties of NiAl Alloys." Materials Science Forum 915 (March 2018): 224–28. http://dx.doi.org/10.4028/www.scientific.net/msf.915.224.

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The effect of Hydrogen on thermo-mechanical properties and performance of metals and alloys are of critical importance. In recent years, the relevance of H-metal interactions has been broadened into functional metallic compounds and alloys as they find use in energy and medical applications. Here, we aim to assess the influence of H-content on thermal, physical, chemical, and mechanical properties on Nickel-Aluminum alloys using Molecular Dynamics (MD) and Density Functional Theory (DFT) methods. We report studies on Ni3Al, Al3Ni, AlNi with H-content ranging from 1% to 10% at elevated temperatures for different structures such as B1, B2, L10, A4 and random and ordered in L12 to establish enthalpy-temperature-concentration, volume-temperature concentration, volume-pressure-concentration relationships. From these relationships we derive thermodynamic and mechanical properties such as thermal expansion, bulk modulus and Young modulus.

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46

Terada, Yoshihiro, Kenji Ohkubo, Seiji Miura, Juan M. Sanchez, and Tetsuo Mohri. "Thermal conductivity and thermal expansion of L12 intermetallic compounds based on rhodium." Journal of Alloys and Compounds 354, no. 1-2 (May 2003): 202–7. http://dx.doi.org/10.1016/s0925-8388(03)00006-9.

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47

Miura, Seiji, Keiichi Honma, Yoshihiro Terada, J. M. Sanchez, and Tetsuo Mohri. "Mechanical properties of Rh-based L12 intermetallic compounds Rh3Ti, Rh3Nb and Rh3Ta." Intermetallics 8, no. 7 (July 2000): 785–91. http://dx.doi.org/10.1016/s0966-9795(00)00012-1.

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48

Mabuchi, H., K. Hirukawa, H. Tsuda, and Y. Nakayama. "Formation of structural L12 compounds in the ternary Al/1bTi/1bCr system." Scripta Metallurgica et Materialia 24, no. 3 (March 1990): 505–8. http://dx.doi.org/10.1016/0956-716x(90)90191-i.

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49

Ikeda, T., Y. Nosé, T. Korata, H. Numakura, and M. Koiwa. "The homogeneity ranges of the L12-type intermetallic compounds Ni3Ga and Ni3Ge." Journal of Phase Equilibria 20, no. 6 (November 1999): 626–30. http://dx.doi.org/10.1361/105497199770340617.

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50

Raabe, Dierk. "Modelling of grain rotations during compression deformation of polycrystalline intermetallic L12 compounds." Materials Science and Engineering: A 186, no. 1-2 (October 1994): L1—L3. http://dx.doi.org/10.1016/0921-5093(94)90322-0.

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