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Journal articles on the topic 'Interatome'

Author: Grafiati

Published: 4 June 2021

Last updated: 1 February 2022

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1

Zhang, Xinxing, Pedro Alvarez-Lloret, Greg Chass, and Devis Di Tommaso. "Interatomic potentials of Mg ions in aqueous solutions: structure and dehydration kinetics." European Journal of Mineralogy 31, no. 2 (June 7, 2019): 275–87. http://dx.doi.org/10.1127/ejm/2019/0031-2815.

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2

Grimes, R. W., A. H. Harker, and A. B. Lidiard. "Interatomic potentials." Philosophical Magazine B 73, no. 1 (January 1996): 1. http://dx.doi.org/10.1080/13642819608239106.

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3

Lewis, G. V. "Interatomic potentials:." Physica B+C 131, no. 1-3 (August 1985): 114–18. http://dx.doi.org/10.1016/0378-4363(85)90144-5.

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4

Hansen, Tim, Gemma C. Solomon, and Thorsten Hansen. "Interatomic inelastic current." Journal of Chemical Physics 146, no. 9 (March 7, 2017): 092322. http://dx.doi.org/10.1063/1.4975320.

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5

Maddox, John. "Recalculating interatomic forces." Nature 314, no. 6009 (March 1985): 315. http://dx.doi.org/10.1038/314315a0.

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6

Popelier, Paul L. A. "On the differential geometry of interatomic surfaces." Canadian Journal of Chemistry 74, no. 6 (June 1, 1996): 829–38. http://dx.doi.org/10.1139/v96-092.

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Using differential geometry, we propose the total curvature of interatomic surfaces to characterize bonds. In this way visual interpretations of interatomic surfaces are now rigorously quantified. The analysis of the intrinsic geometry of an interatomic surface is implemented in the program MORPHY 2.0. It is shown that the total curvature depends on anionic polarizability, electronegativity differences, and steric effects determined by the total chemical environment of the bonded atoms in question. In general the proposed index measures the external chemical distortion of an atom in a molecule. It can be used in the context of uniform electric fields and in conformational studies. Key words: interatomic surfaces, differential geometry, total curvature.

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7

Finnis, M. "Interatomic forces in materials." Progress in Materials Science 49, no. 1 (2004): 1–18. http://dx.doi.org/10.1016/s0079-6425(03)00018-5.

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8

Catlow, C. R. A., C. M. Freeman, M. S. Islam, R. A. Jackson, M. Leslie, and S. M. Tomlinson. "Interatomic potentials for oxides." Philosophical Magazine A 58, no. 1 (July 1988): 123–41. http://dx.doi.org/10.1080/01418618808205179.

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9

Sutton, A. P. "Temperature-dependent interatomic forces." Philosophical Magazine A 60, no. 2 (August 1989): 147–59. http://dx.doi.org/10.1080/01418618908219278.

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10

Sisourat, Nicolas, Nikolai V. Kryzhevoi, Přemysl Kolorenč, Simona Scheit, and Lorenz S. Cederbaum. "Giant Interatomic Coulombic Decay." Journal of Physics: Conference Series 388, no. 1 (November 5, 2012): 012043. http://dx.doi.org/10.1088/1742-6596/388/1/012043.

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11

Stein, Benjamin P. "Interatomic coulombic decay (ICD)." Physics Today 57, no. 12 (December 2004): 9. http://dx.doi.org/10.1063/1.2408617.

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12

Mayer, I., and A. Hamza. "Interatomic exchange energy components." International Journal of Quantum Chemistry 92, no. 2 (2003): 174–80. http://dx.doi.org/10.1002/qua.10504.

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13

Mazzone, A. M. "Interatomic Potentials in Silicon." physica status solidi (b) 165, no. 2 (June 1, 1991): 395–400. http://dx.doi.org/10.1002/pssb.2221650209.

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14

Grebennikov, V. I., and T. V. Kuznetsova. "Resonance Interatomic Auger Transitions." Journal of Surface Investigation: X-ray, Synchrotron and Neutron Techniques 14, no. 3 (May 2020): 494–98. http://dx.doi.org/10.1134/s1027451020030052.

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15

Milonni, P. W. "Interatomic signalling in QED." Nature 372, no. 6504 (November 1994): 325–26. http://dx.doi.org/10.1038/372325b0.

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16

Collins, D. R., and C. R. A. Catlow. "Interatomic Potentials for Micas." Molecular Simulation 4, no. 5 (February 1990): 341–46. http://dx.doi.org/10.1080/08927029008022397.

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17

Dagdeviren, Omur E. "Confronting interatomic force measurements." Review of Scientific Instruments 92, no. 6 (June 1, 2021): 063703. http://dx.doi.org/10.1063/5.0052126.

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18

Lim, Teik-Cheng. "Alignment of Buckingham Parameters to Generalized Lennard-Jones Potential Functions." Zeitschrift für Naturforschung A 64, no. 3-4 (April 1, 2009): 200–204. http://dx.doi.org/10.1515/zna-2009-3-406.

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Abstract The Lennard-Jones(12-6) and the Exponential-6 potential functions are commonly used in computational softwares for describing the van der Waals interaction energy. Some softwares allow switching between these two potentials under prescribed condition(s) that attempt to connect the parameter relationship between the two functions. Here we propose a technique by which the parameter relationship between both potentials is extracted by simultaneously imposing an equal force constant at the well depth’s minimum and an equal mean interatomic energy from the point of equilibrium to the point of total separation. The former imposition induces good agreement for the interatomic compression and a small change in the interatomic distance near the equilibrium while the latter enables good agreement for large interatomic separation. The excellent agreement exhibited by the plots validates the technique of combined criteria proposed herein

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19

LIU, YING, NAN-XIAN CHEN, and YAN-MEI KANG. "VIRTUAL LATTICE TECHNIQUE AND THE INTERATOMIC POTENTIALS OF ZINC-BLEND-TYPE BINARY COMPOUNDS." Modern Physics Letters B 16, no. 05n06 (March 10, 2002): 187–94. http://dx.doi.org/10.1142/s0217984902003622.

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Chen's lattice inversion method is expended to calculate the interatomic potentials of zinc-blend-type binary compounds with the virtual lattice technique, which proposes a scheme to obtain the non-empirical interatomic potentials based on the first principle calculation.

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20

Makino, Takehiko, Atsushi Kubo, Hiroki Iida, and Shun Ichiro Tanaka. "Interatomic Potentials for Metal/Metal Wetting Systems." Materials Science Forum 502 (December 2005): 75–80. http://dx.doi.org/10.4028/www.scientific.net/msf.502.75.

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Considering the uniqueness of wetting systems consisting of three components, namely, the surface, liquid and liquid/solid interface, it is desirable to construct interatomic potentials following a consistent policy. To investigate the physical meaning of the behavior in terms of the interatomic potentials, the wetting systems are modeled by simple two-body interatomic potentials derived using ab initio molecular orbital calculations for hypothetical clusters representing the above three components. For In and Sn liquid atoms, spreading occurs on a Cu (111) surface, while in contrast, liquid atoms penetrate the substrate and form a surface alloy in the case of a Pd (111) surface.

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21

Miao, Yu, Jing Zhu, X. W. Lin, and W. J. Jiang. "The study on charge-density distribution in TiAl by quantitative electron crystallography method." Journal of Materials Research 10, no. 8 (August 1995): 1913–16. http://dx.doi.org/10.1557/jmr.1995.1913.

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Structure factors of μ-TiAl equiaxed grain in TiAl duplex intermetallic compound before and after V-alloying were measured by the quantitative electron crystallography method. Then the structure factors were transferred into charge-density distributions of real space. Comparing the charge-density distributions in γ-TiAl with those in V-alloyed γ-TiAl, it was found that V-alloying with the optimum amount decreases the electronic charge density in the Ti-Ti interatomic bond, and increases the electronic charge density in the Al-Al interatomic bond and Ti-Al interatomic bond. Thus, the anisotropy of charge-density distribution in γ-TiAl equiaxed grain is reduced.

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22

Попов, А. В., and В. А. Попов. "Генерация кластеров лития в плазменном потоке гелия." Журнал технической физики 89, no. 8 (2019): 1170. http://dx.doi.org/10.21883/jtf.2019.08.47887.335-18.

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The formation of lithium clusters in a helium stream is considered in the framework of the method taking into account the width of energy levels. It is shown that lithium atoms form clusters consisting only of lithium in the plasma stream of inert helium. Long-lived excitations of lithium clusters with interatomic distances of 13 Bohr radii were found in addition to those with interatomic distances corresponding to interatomic distances of the equilibrium state. However, such systems transit to the ground state, or disintegrate when the excitation is ended. Long-lived Li-He systems in the condition of external excitations were found, but rapidly losing helium when these excitations are ended.

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23

Duan, Xian Bao, Zhi Peng Zhang, Hui Zhen He, and Bin Shan. "Development of Interatomic Potentials for FCC Metals Based on Lattice Inversion Method." Materials Science Forum 993 (May 2020): 1057–62. http://dx.doi.org/10.4028/www.scientific.net/msf.993.1057.

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Interatomic potential plays an important role in molecular dynamics simulation, which determines both the efficiency and accuracy of the simulations. Lattice inversion is a method which can be used to develop interatomic potential from first principle results directly. In present work, a robust potential model based on lattice inversion is proposed. Then the potential model is applied to develop interatomic potentials for eight common FCC metals. The cohesive energy curves calculated using first principle calculations can be well reproduced, which verifies the reliability of the developed potential. Additional physical properties, including equilibrium lattice constant and cohesive energy, elastic constants, are predicted and found reasonable agreement with corresponding first principle results.

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24

Dong, Wei Ping, and Zheng Chen. "Computer Simulation of the Early Stage of Precipitation of L1₂-Ni₃(Al,V) Using Microscopic Phase Field Method." Materials Science Forum 817 (April 2015): 809–15. http://dx.doi.org/10.4028/www.scientific.net/msf.817.809.

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Based on the phase field theory, the long-range order (LRO) parameter related interatomic potentials equations were utilized to calculate the interatomic potentials of L10-Ni3(Al,V), L12-Ni3Al and L12-Ni3(Al,V) phases varying with temperature and concentrations. Using these potentials, the simulated microstructure evolution and the order parameter with the time of Ni75Al20V5 ternary alloy are simulated at temperature 1000K during the early stage of the precipitation process in this research. Results testify that the precipitation sequence during the early stage of Ni75Al20V5 alloy is the disordered phase →L10 pre-precipitation phase →L12 equilibrium phase. Firstly, the nonstoichiometric L10 pre-precipitation phase formed by congruent ordering precipitation mechanism; secondly, the nonstoichiometric L12 phase formed by transforming from L10 phase; thirdly, the stoichiometric equilibrium L12 phase formed by spinodal decomposition precipitation mechanism. It is discovered that the precipitation mechanism (congruent ordering+ spinodal decomposition) process was closely related to free energy and interatomic potentials: L10 pre-precipitation phase’s free energies are higher and interatomic potentials are smaller than those of L12 equilibrium phase.

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25

Huang, Dan, Mengwei Wang, and Guangda Lu. "Continuum Fracture Analysis and Molecular Dynamic Study on Crack Initiation and Propagation in Nanofilms." Journal of Nanomaterials 2014 (2014): 1–7. http://dx.doi.org/10.1155/2014/732434.

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Crack initiation and propagation in a nanostructured nickel film were studied by molecular dynamic simulation as well as an interatomic-potential-based continuum approach. In the molecular dynamic simulation, the interatomic potential was described by using Embedded Atom Method (EAM), and a reduced 2D plane model was employed to simulate the mechanical behavior of nanofilms. Atomistic simulation shows that the reduced plane model in this paper can not only reveal the physical nature of crack initiation clearly but also give the critical time of crack initiation accurately as the continuum fracture analysis does. The normal stress and average atom energy at the crack tip which resulted from atomistic simulation at the time of crack initiation agree well with the analytical results. On the other hand, the crack propagation in nanofilms was studied by interatomic-potential-based continuum fracture mechanics analysis based on Griffith criterion. The coupled continuum-atomic analysis can predict the crack initiation and atomic stress accurately. Continuum analysis with material property parameters determined by interatomic potential is proved to be another promising way of solving failure problem on nanoscale.

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26

Kobayashi, Ryo, Tomoyuki Tamura, Ichiro Takeuchi, and Shuji Ogata. "Development of Neural-Network Interatomic Potentials for Structural Materials." Solid State Phenomena 258 (December 2016): 69–72. http://dx.doi.org/10.4028/www.scientific.net/ssp.258.69.

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The validity of the molecular dynamics (MD) simulation is highly dependent on the accuracy or reproducibility of interatomic potentials used in the MD simulation. The neural-network (NN) interatomic potential is one of promising interatomic potentials based on machine-learning method. However, there are some parameters that should be determined heuristically before making the NN potential, such as the shape and number of basis functions. We have developed a new approach to select only relevant basis functions from a lot of candidates systematically and less heuristically without loosing the accuracy of the potential. The present NN potential for Si system shows very good agreements with the results obtained using ab-initio calculations.

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27

Duff, Andrew I., and Marcel H. F. Sluiter. "Diagnostic Structures for Interatomic Potentials." MATERIALS TRANSACTIONS 51, no. 4 (2010): 675–78. http://dx.doi.org/10.2320/matertrans.m2009418.

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28

Bobillot, Adrien, and Etienne Balmes. "Interative Computation of Modal Sensitivities." AIAA Journal 44, no. 6 (June 2006): 1332–38. http://dx.doi.org/10.2514/1.11525.

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29

Voter, Arthur F. "Interatomic Potentials for Atomistic Simulations." MRS Bulletin 21, no. 2 (February 1996): 17–19. http://dx.doi.org/10.1557/s0883769400046248.

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Atomistic simulations are playing an increasingly prominent role in materials science. From relatively conventional studies of point and planar defects to large-scale simulations of fracture and machining, atomistic simulations offer a microscopic view of the physics that cannot be obtained from experiment. Predictions resulting from this atomic-level understanding are proving increasingly accurate and useful. Consequently, the field of atomistic simulation is gaining ground as an indispensable partner in materials research, a trend that can only continue. Each year, computers gain roughly a factor of two in speed. With the same effort one can then simulate a system with twice as many atoms or integrate a molecular-dynamics trajectory for twice as long. Perhaps even more important, however, are the theoretical advances occurring in the description of the atomic interactions, the so-called “interatomic potential” function.The interatomic potential underpins any atomistic simulation. The accuracy of the potential dictates the quality of the simulation results, and its functional complexity determines the amount of computer time required. Recent developments that fit more physics into a compact potential form are increasing the accuracy available per simulation dollar.This issue of MRS Bulletin offers an introductory survey of interatomic potentials in use today, as well as the types of problems to which they can be applied. This is by no means a comprehensive review. It would be impractical here to attempt to present all the potentials that have been developed in recent years. Rather, this collection of articles focuses on a few important forms of potential spanning the major classes of materials bonding: covalent, metallic, and ionic.

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30

Kumar, V. "Interatomic force constants of semiconductors." Journal of Physics and Chemistry of Solids 61, no. 1 (January 2000): 91–94. http://dx.doi.org/10.1016/s0022-3697(99)00238-3.

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31

Ustinovshchikov, Yurii I. "Pairwise interatomic interaction in alloys." Uspekhi Fizicheskih Nauk 190, no. 07 (October 2019): 715–31. http://dx.doi.org/10.3367/ufnr.2019.10.038687.

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32

Jahnke, Till, Uwe Hergenhahn, Bernd Winter, Reinhard Dörner, Ulrike Frühling, Philipp V. Demekhin, Kirill Gokhberg, et al. "Interatomic and Intermolecular Coulombic Decay." Chemical Reviews 120, no. 20 (October 9, 2020): 11295–369. http://dx.doi.org/10.1021/acs.chemrev.0c00106.

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33

Kumar, Manoj, and M. Kumar. "Temperature dependence of interatomic separation." Physica B: Condensed Matter 403, no. 19-20 (October 2008): 3672–76. http://dx.doi.org/10.1016/j.physb.2008.06.010.

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34

Lecomte, C., and E. Espinosa. "Topology of the interatomic interactions." Acta Crystallographica Section A Foundations of Crystallography 52, a1 (August 8, 1996): C351. http://dx.doi.org/10.1107/s0108767396085480.

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35

Finnis, M. W., A. T. Paxton, D. G. Pettifor, A. P. Sutton, and Y. Ohta. "Interatomic forces in transition metals." Philosophical Magazine A 58, no. 1 (July 1988): 143–63. http://dx.doi.org/10.1080/01418618808205180.

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36

Peng, S. S., and H. J. F. Jansen. "Interatomic magnetic interactions in iron." Physical Review B 43, no. 4 (February 1, 1991): 3518–26. http://dx.doi.org/10.1103/physrevb.43.3518.

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37

Pathak, Rajeev K., and Ajit J. Thakkar. "Very short‐range interatomic potentials." Journal of Chemical Physics 87, no. 4 (August 15, 1987): 2186–90. http://dx.doi.org/10.1063/1.453144.

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38

Ho, Tak-San, and Shih-I. Chu. "Collision kernel and interatomic potential." Physical Review A 33, no. 5 (May 1, 1986): 3067–73. http://dx.doi.org/10.1103/physreva.33.3067.

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39

Ustinovshchikov, Yu I. "Pairwise interatomic interaction in alloys." Physics-Uspekhi 63, no. 7 (July 31, 2020): 668–82. http://dx.doi.org/10.3367/ufne.2019.10.038687.

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40

Meyer, A., and W. H. Young. "Interatomic Forces and Pseudopotential Parameterization." physica status solidi (b) 154, no. 2 (August 1, 1989): 469–74. http://dx.doi.org/10.1002/pssb.2221540206.

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41

Candori, Roberto, Fernando Pirani, and Franco Vecchiocattivi. "The neon–argon interatomic potential." Journal of Chemical Physics 84, no. 9 (May 1986): 4833–37. http://dx.doi.org/10.1063/1.449972.

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42

Yokoyama, T., Y. Yonamoto, K. Kobayashi, and T. Ohta. "EXAFS Cumulants and Interatomic Potentials." Le Journal de Physique IV 7, no. C2 (April 1997): C2–125—C2–129. http://dx.doi.org/10.1051/jp4/1997110.

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43

Maddox, John. "New ways with interatomic forces." Nature 322, no. 6082 (August 1986): 769. http://dx.doi.org/10.1038/322769a0.

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44

Fleming, Sean D., Jonathon R. Morton, Andrew L. Rohl, and Chris B. Ward. "Interatomic Potentials for Simulating MnO2Polymorphs." Molecular Simulation 31, no. 1 (January 15, 2005): 25–32. http://dx.doi.org/10.1080/08927020412331298702.

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45

Nakagawa, S. T. "Molecular effect on interatomic potentials." Radiation Effects and Defects in Solids 112, no. 3 (January 1990): 1–4. http://dx.doi.org/10.1080/10420159008213025.

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46

Björkas, C., K. O. E. Henriksson, M. Probst, and K. Nordlund. "A Be–W interatomic potential." Journal of Physics: Condensed Matter 22, no. 35 (August 10, 2010): 352206. http://dx.doi.org/10.1088/0953-8984/22/35/352206.

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47

Sun, D. Y., Y. Xiang, and X. G. Gong. "Interatomic potential fitted for lead." Philosophical Magazine A 79, no. 8 (August 1999): 1953–61. http://dx.doi.org/10.1080/01418619908210402.

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48

Y. SUN, Y. XIANG, X. G. GONG, D. "Interatomic potential fitted for lead." Philosophical Magazine A 79, no. 8 (August 1, 1999): 1953–61. http://dx.doi.org/10.1080/014186199251805.

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49

Stoneham, A. M. "Interatomic potentials for condensed matter." Physica B+C 131, no. 1-3 (August 1985): 69–73. http://dx.doi.org/10.1016/0378-4363(85)90141-x.

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50

Xie, Jianing Colin, Sudhanshu K. Mishra, Tapas Kar, and Rui-Hua Xie. "Generalized interatomic pair-potential function." Chemical Physics Letters 605-606 (June 2014): 137–46. http://dx.doi.org/10.1016/j.cplett.2014.05.021.

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