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Artículos de revistas sobre el tema "Molecular interdiffusion"

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Autor: Grafiati
Publicado: 22 de junio de 2024

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1

Tahani, Masoud, Eligiusz Postek y Tomasz Sadowski. "Molecular Dynamics Study of Interdiffusion for Cubic and Hexagonal SiC/Al Interfaces". Crystals 13, n.º 1 (27 de diciembre de 2022): 46. http://dx.doi.org/10.3390/cryst13010046.

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The mechanical properties of the SiC/Al interface are crucial in estimating the overall strength of this ceramic-metal composite. The present work investigates the interdiffusion at the SiC/Al interface using molecular dynamics simulations. One cubic and one hexagonal SiC with a higher probability of orientations in contact with Al are examined as two samples of metal-matrix nanocomposites with whisker and particulate reinforcements. These reinforcements with the Si- and C-terminated surfaces of the SiC/Al interfaces are also studied. The average main and cross-interdiffusion coefficients are evaluated using a single diffusion couple for each system. The effect of temperature and annealing time are analysed on the self- and interdiffusion coefficients. It is found that the diffusion of Al in SiC is similar in cubic and hexagonal SiC and as expected, the interdiffusion coefficient increases as the temperature and annealing time increase. The model after diffusion can be used to evaluate the overall mechanical properties of the interface region in future studies.
2

Tahani, Masoud, Eligiusz Postek, Leili Motevalizadeh y Tomasz Sadowski. "Effect of Vacancy Defect Content on the Interdiffusion of Cubic and Hexagonal SiC/Al Interfaces: A Molecular Dynamics Study". Molecules 28, n.º 2 (11 de enero de 2023): 744. http://dx.doi.org/10.3390/molecules28020744.

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The mechanical properties of ceramic–metal nanocomposites are greatly affected by the equivalent properties of the interface of materials. In this study, the effect of vacancy in SiC on the interdiffusion of SiC/Al interfaces is investigated using the molecular dynamics method. The SiC reinforcements exist in the whisker and particulate forms. To this end, cubic and hexagonal SiC lattice polytypes with the Si- and C-terminated interfaces with Al are considered as two samples of metal matrix nanocomposites. The average main and cross-interdiffusion coefficients are determined using a single diffusion couple for each system. The interdiffusion coefficients of the defective SiC/Al are compared with the defect-free SiC/Al system. The effects of temperature, annealing time, and vacancy on the self- and interdiffusion coefficients are investigated. It is found that the interdiffusion of Al in SiC increases with the increase in temperature, annealing time, and vacancy.
3

Tahani, Masoud, Eligiusz Postek y Tomasz Sadowski. "Diffusion and Interdiffusion Study at Al- and O-Terminated Al2O3/AlSi12 Interface Using Molecular Dynamics Simulations". Materials 16, n.º 12 (12 de junio de 2023): 4324. http://dx.doi.org/10.3390/ma16124324.

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The equivalent characteristics of the materials’ interfaces are known to impact the overall mechanical properties of ceramic–metal composites significantly. One technological method that has been suggested is raising the temperature of the liquid metal to improve the weak wettability of ceramic particles with liquid metals. Therefore, as the first step, it is necessary to produce the diffusion zone at the interface by heating the system and maintaining it at a preset temperature to develop the cohesive zone model of the interface using mode I and mode II fracture tests. This study uses the molecular dynamics method to study the interdiffusion at the interface of α-Al2O3/AlSi12. The hexagonal crystal structure of aluminum oxide with the Al- and O-terminated interfaces with AlSi12 are considered. A single diffusion couple is used for each system to determine the average main and cross ternary interdiffusion coefficients. In addition, the effect of temperature and the termination type on the interdiffusion coefficients is examined. The results demonstrate that the thickness of the interdiffusion zone is proportional to the annealing temperature and time, and Al- and O-terminated interfaces exhibit similar interdiffusion properties.
4

Griesche, Axel, Bo Zhang, Jürgen Horbach y Andreas Meyer. "Interdiffusion and Thermodynamic Forces in Binary Liquid Alloys". Materials Science Forum 649 (mayo de 2010): 481–86. http://dx.doi.org/10.4028/www.scientific.net/msf.649.481.

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A novel X-ray radiography method is used to measure chemical diffusion in a long-capillary in liquid Al95Ni5 at.-%. Molecular dynamics simulations provide interdiffusion coefficients and thermodynamic factors for the whole composition range in Al-Ni. The data are compared to literature data in Sb-Sn and Ag-Sn. The relation between interdiffusion coefficient and thermodynamic forces is discussed in the context of the Darken equation. In systems with common ordering tendency (Al-Ni, Sb-Sn) the thermodynamic factor is larger than one and enhances interdiffusion. In systems with common demixing tendency (Ag-Sn) the thermodynamic factor is smaller than one and reduces interdiffusion.
5

Ouyang, Yifang, Jizheng Wu, Jiangxia Wen, Hongmei Chen, Yulu Zhou, Xiaoma Tao y Yong Du. "Molecular dynamics simulation of diffusion for Ni–Zr interface". International Journal of Modern Physics B 34, n.º 25 (4 de septiembre de 2020): 2050217. http://dx.doi.org/10.1142/s0217979220502173.

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The molecular dynamics simulation has been performed to study the effects of temperature on interdiffusion of Ni–Zr system. The simulated results indicate that the thickness of Ni/Zr diffusion layer increased with increasing diffusion time, and interdiffusion results in disordered or amorphization in the diffusion zone. During the diffusion process, Ni atoms diffuse crossing the interface more easily and deeply into Zr side than Zr atoms into Ni side. The activation energies of Ni and Zr are 1.25 and 1.28 eV for Ni(100)//Zr(0001) interface, 1.33 and 1.42 eV for Ni(110)//Zr(0001) interface at the temperature range of 950–1100 K, respectively. The microscopic diffusion mechanisms for Ni atoms in Zr lattice have been studied, and the results show that the most possible diffusion mechanism is the interstitial hopping mechanism, while for Zr diffusing in Ni, the vacancy diffusion mechanism is favored. The interdiffusion for case of Ni(110)//Zr(0001) interface is more easy than that of Ni(100)//Zr(0001) interface due to the lower surface energy for the former. In the diffusion zone of Ni–Zr, some typical clusters have been identified, which are similar to those extracted from the Ni–Zr intermetallic compounds, and which are generally consistent with the experimental observations in diffusion couples.
6

Wang, Li, Tsung-Tse Lin, Mingxi Chen, Ke Wang y Hideki Hirayama. "Terahertz quantum cascade laser considering compositional interdiffusion effect". Applied Physics Express 16, n.º 3 (1 de marzo de 2023): 032007. http://dx.doi.org/10.35848/1882-0786/acc568.

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Abstract This study presents an experimental demonstration of the crucial role of compositional interdiffusion at interfaces in GaAs/AlGaAs alternating superlattices for developing the terahertz quantum cascade lasers operating at high temperatures. By growing GaAs/Al0.3Ga0.7As superlattices using the molecular beam epitaxy technique, an aluminum interdiffusion width of 0.95 nm (equivalent to ∼3.4 monolayers) is estimated. Incorporating this interdiffusion width as an additional design parameter has resulted in a 20 K improvement in the maximum operating temperature of the laser. To quantify the magnitude of the interdiffusion scattering effects on electron dynamics, an independent self-energy that functions based on the axial correlation length is introduced in the non-equilibrium Green’s function model. It clarifies that changes in the lifetime of quantum states and also the population fractions are primarily influenced by the deformation of wave functions at the injector when the interfaces become interdiffused.
7

Le, Anh-Duc, André Chateau Akué Asséko, Benoît Cosson y Patricia Krawczak. "Investigating the Effect of Interface Temperature on Molecular Interdiffusion during Laser Transmission Welding of 3D-Printed Composite Parts". Materials 16, n.º 18 (7 de septiembre de 2023): 6121. http://dx.doi.org/10.3390/ma16186121.

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The present study investigated the influence of temperature on molecular interdiffusion at the interface during the laser transmission welding of 3D-printed continuous carbon-fiber-reinforced thermoplastic composites. In order to accurately measure the temperature at the weld interface, a series of thermocouples were embedded in the laser-absorbent composite part. Two different molecular interdiffusion models were implemented to calculate the degree of healing and to predict the effects of temperature on the welding process. The degree of healing and the weld line width were computed and compared with microscopy observations. The discrepancy between the two proposed numerical models was less than 6%. Both models showed good agreement with the experimental data, with an average error of 13.28% and 7.26%, respectively. The results revealed a significant correlation between the thermal history and molecular interdiffusion at the interface. Furthermore, the relationship between the welding parameters (laser beam scanning speed) and weld line width was established. The findings of this study provide a comprehensive understanding of the underlying mechanisms involved in the laser welding of 3D-printed composites and offer insights to optimize the welding process for enhanced weld quality and superior mechanical properties in the final product.
8

Tsige, Mesfin y Gary S. Grest. "Molecular dynamics simulation of solvent–polymer interdiffusion: Fickian diffusion". Journal of Chemical Physics 120, n.º 6 (8 de febrero de 2004): 2989–95. http://dx.doi.org/10.1063/1.1640347.

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9

Bastrakova, M. V., K. R. Mukhamatchin, Yu M. Kuznetsov y M. V. Dorokhin. "The study of Si/Ge interdiffusion using molecular dynamics simulation". Journal of Physics: Conference Series 1695 (diciembre de 2020): 012036. http://dx.doi.org/10.1088/1742-6596/1695/1/012036.

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10

Borkovska, L. V., R. Beyer, M. Hoffmann, A. Holzhey, N. Korsunska, Yu G. Sadofyev y Joerg Weber. "Role of Cation Vacancy-Related Defects in Self-Assembling of CdSe Quantum Dots". Defect and Diffusion Forum 230-232 (noviembre de 2004): 55–66. http://dx.doi.org/10.4028/www.scientific.net/ddf.230-232.55.

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In this chapter we present the results of the photoluminescent and optical investigations of the influence of cation vacancy-related defects on CdSe/ZnSe quantum dot organization. Selfassembling growth was achieved under molecular beam epitaxy with subsequent annealing step. Number of cation vacancies was controlled by the intensity of the emission band connected with complex that includes cation vacancy and shallow donor. For the first time it is shown that increase of number of cation vacancy related defects results in the reduction of potential fluctuations in the QD layer. In this case a relatively uniform dense array of QDs with shallow localization potential is organized. It is proposed that generation of cation vacancies during the growth suppresses both Cd segregation and Cd surface diffusion as well as facilitates Cd/Zn interdiffusion. Interdiffusion process is proved by the changes in the photoluminescence and optical reflection spectra of ZnSe layers. It is showned that Cd/Zn interdiffusion can play an important role in CdSe/ZnSe intermixing during the QD formation at least under such growth conditions which can stimulate generation of cation vacancies.
11

Danielewski, Marek y Bartłomiej Wierzba. "Mechano-Chemistry; Interdiffusion in Solid Solutions". Defect and Diffusion Forum 277 (abril de 2008): 61–68. http://dx.doi.org/10.4028/www.scientific.net/ddf.277.61.

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In this work we show that the volume velocity, ρυ , rather than the local centre of mass velocity should be used in continua. We use the volume continuity equation to define the volume frame of reference in the multicomponent, compressible continua. The volume velocity (material velocity) is a unique frame of reference for all internal forces and processes, e.g., the mass diffusion. No basic changes are required in the foundations of linear irreversible thermodynamics except recognizing the need to add volume to the usual list of extensive physical properties undergoing transport in every continuum. The volume fixed frame of reference allows the translation of the Newton’s discrete mass-point molecular mechanics into continuum mechanics and the use of the Cauchy linear momentum equation of fluid mechanics and Navier-Lamé equation of mechanics of solids. Our proposed modifications of Navier-Lamé and energy conservation equations are selfconsistent with the literature for solid-phase continua dating back to the classical interdiffusion experiments of Kirkendall and their subsequent interpretation by Darken in terms of diffusive volume transport. We do show that the local diffusion processes do not change the centre of mass of the system and that the internal stress depends on the gradient of the local volume velocity only.
12

Danielewski, Marek, Robert Filipek y A. Milewska. "Interdiffusion in Oxidized Multicomponent Alloys". Solid State Phenomena 72 (enero de 2000): 23–28. http://dx.doi.org/10.4028/www.scientific.net/ssp.72.23.

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13

Paritskaya, Lyudmila N., Yuri S. Kaganovsky y V. V. Bogdanov. "Size-Dependent Interdiffusion in Nanomaterials". Solid State Phenomena 101-102 (enero de 2005): 123–30. http://dx.doi.org/10.4028/www.scientific.net/ssp.101-102.123.

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The phenomenon of low-temperature homogenization (LTH) during interdiffusion is studied under condition a t Dv £ 2 / 1 ) ( (Dv is the bulk diffusion coefficient, a is the lattice parameter) using nano-objects of binary Cu-Ni and Cr-Ni systems compacted from nano-powders and produced by mechanical alloying. Two stages of LTH were detected: at the first stage (t £ 103 s) the volume fraction of solution rapidly grows; at the second stage (t > 103 s) the volume fraction of solutions grows slowly with practically constant average solution concentration. The first stage of LTH correlates with active grain growth caused by small size (l) of structural element and nonequilibrium structure of nano-objects. Obtained results are analyzed theoretically in terms of interdiffusion along migrating GBs due to grain growth at the first stage and DIGM mechanism at the second stage. It is shown that the GB concentration distribution during interdiffusion along migrating GBs and the kinetics of LTH depend on a parameter l/l where 2 / 1 ) / ( b b V sD d l= is the characteristic diffusion length. The mechanisms and criteria of LTH are proposed.
14

Nikulova, Uliana V. y Anatoly E. Chalykh. "Phase Equilibrium and Interdiffusion in Blends of Polystyrene with Polyacrylates". Polymers 13, n.º 14 (12 de julio de 2021): 2283. http://dx.doi.org/10.3390/polym13142283.

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The solubility and interdiffusion of polystyrene (PS) with polymethyl acrylate (PMA), polyethyl acrylate (PEA), polybutyl acrylate (PBA), and polyethylhexyl acrylate (PEHA) have been studied by the optical interferometry method. Phase state diagrams are plotted. It is shown that they are characterized by the upper critical solution temperatures (UCST), which are localized in the temperature range above 450 K. Pair interaction parameters and their temperature dependences are determined and analyzed. Extrapolation of the temperature dependence of the interaction parameter was used to construct the dome of binodal curves and determine the spinodal curves in the framework of the Flory–Huggins theory. The diffusion coefficients of polystyrene into polyacrylates and polyacrylates into polystyrene are calculated. The dependences of the interdiffusion coefficients on the concentration, temperature, polystyrene molecular weight, and the number of carbons in the side chain of polyacrylate are analyzed. The numerical values of the interdiffusion coefficients of PS-1 into polyacrylates at 433 K change as −8.5 → −6.7 → −6.4 in the homologous series PMA → PEA → PBA. The coefficients of friction are calculated and the effect of change in the matrix structure on the diffusion of polystyrene in them is estimated.
15

Xu, Rong-Guang, Michael L. Falk y Timothy P. Weihs. "Interdiffusion of Ni-Al multilayers: A continuum and molecular dynamics study". Journal of Applied Physics 114, n.º 16 (28 de octubre de 2013): 163511. http://dx.doi.org/10.1063/1.4826527.

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16

Shearmur, T. E., A. S. Clough, D. W. Drew, M. G. D. van der Grinten y R. A. L. Jones. "Interdiffusion of Low Molecular Weight Deuterated Polystyrene and Poly(methyl methacrylate)". Macromolecules 29, n.º 22 (enero de 1996): 7269–75. http://dx.doi.org/10.1021/ma960458e.

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17

Brautmeier, D., M. Stamm y P. Lindner. "Study on interdiffusion of polystyrenes of high molecular weight by SANS". Journal of Applied Crystallography 24, n.º 5 (1 de octubre de 1991): 665–71. http://dx.doi.org/10.1107/s0021889890013024.

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18

Yaneva, Jacqueline, Burkhard Dünweg y Andrey Milchev. "Non-Fickian interdiffusion of dynamically asymmetric species: A molecular-dynamics study". Journal of Chemical Physics 122, n.º 20 (22 de mayo de 2005): 204105. http://dx.doi.org/10.1063/1.1897371.

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19

Tsige, Mesfin y Gary S. Grest. "Interdiffusion of solvent into glassy polymer films: A molecular dynamics study". Journal of Chemical Physics 121, n.º 15 (15 de octubre de 2004): 7513–19. http://dx.doi.org/10.1063/1.1797992.

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20

Mana, Carla D. y J. Pablo Tomba. "Tracking high molecular weight polymer interdiffusion on a SERS-based platform". Journal of Raman Spectroscopy 48, n.º 3 (18 de noviembre de 2016): 425–31. http://dx.doi.org/10.1002/jrs.5063.

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21

Richard, J. y K. Wong. "Interdiffusion of polymer chains and molecular dynamics in dried latex films". Journal of Polymer Science Part B: Polymer Physics 33, n.º 9 (15 de julio de 1995): 1395–407. http://dx.doi.org/10.1002/polb.1995.090330909.

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22

Morawetz, Herbert. "Recent Applications of Nonradiative Energy Transfer to Polymer Studies". Collection of Czechoslovak Chemical Communications 58, n.º 10 (1993): 2266–71. http://dx.doi.org/10.1135/cccc19932266.

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Recent studies of polymers in solution and in bulk by energy transfer between two fluorescent labels are reviewed. Such studies are concerned with the equilibrium and dynamics of polymer chain expansion, molecular cluster formation in solution, the miscibility of polymers in bulk, and the interdiffusion of polymer latex particles.
23

Goyhenex, Christine, R. V. P. Montsouka, Mirosław Kozłowski y Veronique Pierron-Bohnes. "Interdiffusion of Two L10Phases without Long-Range Order Decrease: Experiments and Molecular Dynamics Simulations". Solid State Phenomena 129 (noviembre de 2007): 59–66. http://dx.doi.org/10.4028/www.scientific.net/ssp.129.59.

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The L10 ordered MPt(001) thin films (M = Fe or Co) are very interesting for perpendicular recording due to their magnetic anisotropy and magneto-optical behaviours. Epitaxial L10-ordered NiPt(001) / FePt(001) bi-layers were co-deposited on MgO(100) substrates by MBE. The L10 order parameter is high with the concentration modulation along the growth direction. Some FeNiPt2(001) thin films were obtained by interdiffusion of the bilayers. The long-range-order parameter is conserved after interdiffusion (S = 0.75 ± 0.06), which can be explained by different mechanisms: a second-neighbour jump, a six-jump cycle, an anti-structural bridge mechanism or an antisite-pair elimination and creation mechanism, a double vacancy or a triple defect diffusion mechanism. Quenched molecular dynamics calculations in the frame of the second moment approximation of the tight binding method have been performed to obtain the energetic paths of the different mechanisms. The secondneighbour vacancy jump, the simultaneous jumps of bivacancies and the triple defect mechanisms can be ruled out for energetic reasons.
24

Pierron-Bohnes, Veronique, R. V. P. Montsouka, Christine Goyhenex, T. Mehaddene, Leila Messad, H. Bouzar, Hiroshi Numakura, Katsushi Tanaka y B. Hennion. "Atomic Migration in Bulk and Thin Film L10 Alloys: Experiments and Molecular Dynamics Simulations". Defect and Diffusion Forum 263 (marzo de 2007): 41–50. http://dx.doi.org/10.4028/www.scientific.net/ddf.263.41.

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Ferromagnetic L10 ordered alloys are extensively studied nowadays as good candidates for high density magnetic storage media due to their high magnetic anisotropy, related to their chemical order anisotropy. Epitaxial thin bilayers NiPt/FePt/MgO(001) have been grown at 700 K and annealed at 800 K and 900 K. At 800 K, the L10 long-range order increases without measurable interdiffusion. At 900 K, the interdiffusion takes place without destroying the L10 long-range order. This surprising observation can be explained by different diffusion mechanisms that are energetically compared using molecular dynamics simulations in CoPt in the second moment tight binding approximation. In addition, the frequencies of the normal modes of vibration have been measured in FePd, CoPt and FePt single crystals using inelastic neutron scattering. The measurements were performed in the L10 ordered structure at 300 K. From a Born-von Karman fit, we have calculated the phonon densities of states. The migration energies in the 3 systems have been estimated using the model developed by Schober et al. (1981). The phonon densities of states have also been used to calculate several thermodynamic quantities as the vibration entropy and the Debye temperature.
25

Kawaguchi, Daisuke, Atsushi Takano, Yushu Matsushita, Keiji Tanaka, Toshihiko Nagamura y Naoya Torikai. "Interdiffusion of Cyclic Polystyrene Whose Molecular Weight is Larger than the Critical Entanglement Molecular Weight". Nihon Reoroji Gakkaishi 36, n.º 2 (2008): 113–15. http://dx.doi.org/10.1678/rheology.36.113.

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26

Lee, Y. J. y S. I. Park. "Optical effects of large interdiffusion in filters". Journal of Modern Optics 46, n.º 4 (marzo de 1999): 575–89. http://dx.doi.org/10.1080/09500349908231286.

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27

Zhang, Guo Hong, Jian Hui Qiu, Liang Shao y Xie Fu. "Molecular Interdiffusion of Hauling Theory between Dissimilar Polymers Based on Novel USW". Advanced Materials Research 221 (marzo de 2011): 289–94. http://dx.doi.org/10.4028/www.scientific.net/amr.221.289.

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Based on the novel USW method, the welds of Polylactide (PLA) - Polyformaldehyde (POM) and PLA - polymethyl methacrylate (PMMA) have been carried out. The interdiffusion processes of polymer chains have also been investigated according to the reptation theory and the hauling theory. The welding strengths are carried out by the universal tester and the rupture interfaces are observed using the scanning electron microscope. The best welding strength is 52MPa (90% compared with PLA of the PLA-POM system), which can reach the tensile strength of IPS. The molecules of POM are much easier to inter-diffuse than those of PLA and PMMA.
28

KAWAGUCHI, Daisuke, Atsushi TAKANO y Yushu MATSUSHITA. "Characterization of Cyclic Polystyrene with High Molecular Weight and Its Interdiffusion Behavior". KOBUNSHI RONBUNSHU 64, n.º 7 (2007): 397–405. http://dx.doi.org/10.1295/koron.64.397.

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29

Peng, C. S., H. F. Liu, T. Jouhti, E. M. Pavelescu, J. Konttinen y M. Pessa. "Interdiffusion of GaInNAs∕GaAs laser structures". IEE Proceedings - Optoelectronics 150, n.º 1 (2003): 36. http://dx.doi.org/10.1049/ip-opt:20030033.

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30

Mishra, Bibhudutta, Perumalsamy Kiruthika y Aloke Paul. "Interdiffusion in the Cu–Pt system". Journal of Materials Science: Materials in Electronics 25, n.º 4 (20 de febrero de 2014): 1778–82. http://dx.doi.org/10.1007/s10854-014-1798-1.

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31

Mallard, R. E., N. J. Long, G. R. Booker, E. G. Scott, M. Hockly y M. Taylor. "Electron microscope studies of interdiffusion in molecular beam epitaxy grown GaInAs/AlInAs multilayers". Journal of Applied Physics 70, n.º 1 (julio de 1991): 182–92. http://dx.doi.org/10.1063/1.350376.

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32

Gurney, Robert, Anastase Henry, Regis Schach, Anke Lindner y Costantino Creton. "Molecular Weight Dependence of Interdiffusion and Adhesion of Polymers at Short Contact Times". Langmuir 33, n.º 7 (6 de febrero de 2017): 1670–78. http://dx.doi.org/10.1021/acs.langmuir.6b03972.

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33

Laot, Christelle M., Eva Marand y Hideko T. Oyama. "Spectroscopic characterization of molecular interdiffusion at a poly(vinyl pyrrolidone)/vinyl ester interface". Polymer 40, n.º 5 (marzo de 1999): 1095–108. http://dx.doi.org/10.1016/s0032-3861(98)80003-7.

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34

Wax, J.-F. y N. Jakse. "Molecular dynamics simulation study of the interdiffusion properties of liquid Na-K alloys". Journal of Physics: Conference Series 98, n.º 4 (1 de febrero de 2008): 042001. http://dx.doi.org/10.1088/1742-6596/98/4/042001.

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35

Kawaguchi, Daisuke, Keisuke Masuoka, Atsushi Takano, Keiji Tanaka, Toshihiko Nagamura, Naoya Torikai, Robert M. Dalgliesh, Sean Langridge y Yushu Matsushita. "Comparison of Interdiffusion Behavior between Cyclic and Linear Polystyrenes with High Molecular Weights". Macromolecules 39, n.º 16 (agosto de 2006): 5180–82. http://dx.doi.org/10.1021/ma060652t.

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36

Kimata, M., T. Suzuki, K. Shimomura y M. Yano. "Interdiffusion of In, Te at the interface of molecular beam epitaxial grown heterostructures". Journal of Crystal Growth 146, n.º 1-4 (enero de 1995): 433–38. http://dx.doi.org/10.1016/0022-0248(94)00522-2.

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37

Evteev, Alexander V., Elena V. Levchenko, Irina V. Belova, Rafal Abdank-Kozubski, Zi Kui Liu y Graeme E. Murch. "Theoretical Study of the Heat of Transport in a Liquid Ni50Al50 Alloy: Green-Kubo Approach". Diffusion Foundations 2 (septiembre de 2014): 159–89. http://dx.doi.org/10.4028/www.scientific.net/df.2.159.

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We analyse the formalism of transport in a binary system especially focussing on a detailed consideration of the heat of transport parameter characterizing diffusion driven by a temperature gradient. We introduce the reduced heat of transport parameter Qc*' which characterizes part of the interdiffusion flux that is proportional to the temperature gradient. In an isothermal system Qc*' represents the reduced heat flow (pure heat conduction) consequent upon unit interdiffusion flux. We demonstrate that Qc*' is independent of reference frame and is practically useful for direct comparison of simulation and experimental data from different sources obtained in different reference frames. Then, we use equilibrium molecular dynamics simulations in conjunction with the Green-Kubo formalism to study the heat transport properties of a model of the liquid Ni50Al50alloy at three state points within the temperature range 1500 – 4000 K. Our results predict that in the liquid Ni50Al50alloy in the presence of a temperature gradient Ni tends to diffuse from the cold end to the hot end whilst Al tends to diffuse from the hot end to the cold end.
38

Lockwood, D. J., J. M. Baribeau y H. J. Labbé. "Investigation of interdiffusion in (SimGen)p superlattices and Gen buried layers by Raman and X-ray techniques". Canadian Journal of Physics 70, n.º 10-11 (1 de octubre de 1992): 852–59. http://dx.doi.org/10.1139/p92-135.

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Two thin pseudomorphic (SimGen)p superlattices with m = n = 4 and p = 5 and vice versa were prepared at 350 °C by molecular beam epitaxy on (100) Si to investigate interdiffusion upon annealing. A Raman scattering and X-ray reflectometry study of the as-grown specimens indicated significant interdiffusion at the Si–Ge interfaces. The Raman investigations of specimens annealed for 20 s at temperatures up to 750 °C showed that atomic diffusion across the Si–Ge interfaces had occurred at an anneal temperature of 600 °C. After a 20 s 700 °C anneal. Raman and X-ray techniques showed that the superlattices modulation was destroyed consistent with a diffusion coefficient of about 10−21 m2/s. Both techniques revealed that 100 s anneals at temperatures of 750–950 °C introduced a slower diffusion rate (10−20 m2/s at 950 °C), but also strain relief, in Gen (n < 12) epilayers buried in Si. The differences in the effective diffusion rates for the two types of heterostructure are attributed to a different degree of interface mixing during growth.
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Baheti, Varun A., Raju Ravi y Aloke Paul. "Interdiffusion study in the Pd–Pt system". Journal of Materials Science: Materials in Electronics 24, n.º 8 (21 de marzo de 2013): 2833–38. http://dx.doi.org/10.1007/s10854-013-1179-1.

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40

Choy, Wallace C. H. y E. Herbert Li. "Polarization-insensitive electroabsorption by use of quantum well interdiffusion". Applied Optics 37, n.º 9 (20 de marzo de 1998): 1674. http://dx.doi.org/10.1364/ao.37.001674.

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41

Kausch, H. H., T. Q. Nguyen y D. Petrovska-Delacrétaz. "Chain interdiffusion: macromolecules between Rouse and de Gennes". Physica Scripta T35 (1 de enero de 1991): 57–60. http://dx.doi.org/10.1088/0031-8949/1991/t35/012.

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42

Gao, Q. N., J. Wang, Y. Du, S. L. Shang, Z. K. Liu y Y. J. Liu. "Atomic structure, diffusivity and viscosity of Al1-xMgx melts from ab initiomolecular dynamics simulations". Journal of Mining and Metallurgy, Section B: Metallurgy, n.º 00 (2020): 37. http://dx.doi.org/10.2298/jmmb200807037g.

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Atomic structure, diffusivity and viscosity of Al1-xMgx(x=0,0.0039, 0.1172, 0.9180,0.9961, 1?melts at 875, 1000, 1125, and 1250K were investigated by the ab initio molecular dynamics(AIMD)simulations. The simulated results are compared with available experimental and calculated data in the literature with reasonable agreements. Considering the results of pair correlation function g(r), it can be observed that Mg atoms in Al0.8828Mg0.1172 melt aggregate more obviously at 1000 and 1250K. For Al0.0820Mg0.9180, Al atom segregation is more obvious at 875 and 1000K.Thetracer diffusion coefficients of Al or Mg in Al1-xMgx(x=0.1172, 0.9180)melts, and interdiffusion coefficients of Al0.8828Mg0.1172and Al0.0820Mg0.9180melts are all close to the self-diffusion coefficients of Al or Mg. With the increasing temperature, the diffusivity increases linearly. In dilute melts, the tracer diffusion coefficients of solute atom and the interdiffusion coefficients increase nonlinearly with the increasing temperature. For Al0.8828Mg0.1172 and Al0.0820Mg0.9180 melts, the viscosities ? are comparatively higher than pure melts. The viscosities of all melts decrease with the increasing temperature, then increase at 1250K.The results obtained in the present work provide an insight into the design of Al and Mg alloys.
43

Morral, John, Hui Min Chen y F. Meisenkothen. "Interdiffusion Microstructure Maps for Two Phase Diffusion Couples". Solid State Phenomena 72 (enero de 2000): 105–10. http://dx.doi.org/10.4028/www.scientific.net/ssp.72.105.

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44

Bonnerup, C. y P. Gatenholm. "The effect of surface energetics and molecular interdiffusion on adhesion in multicomponent polymer systems". Journal of Adhesion Science and Technology 7, n.º 3 (enero de 1993): 247–62. http://dx.doi.org/10.1163/156856193x00691.

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45

Ashraf, T., C. Gusenbauer, J. Stangl, G. Hesser, M. Wegscheider y R. Koch. "Stress and interdiffusion during molecular beam epitaxy of Fe on As-rich GaAs(001)". Journal of Physics: Condensed Matter 23, n.º 4 (15 de diciembre de 2010): 042001. http://dx.doi.org/10.1088/0953-8984/23/4/042001.

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46

Guyaux, J. L., R. Sporken, R. Caudano, V. Wagner, J. Geurts, N. Esser y W. Richter. "Epitaxial growth of GaSb(111) on Sb(111) by interdiffusion assisted molecular beam epitaxy". Surface Science 338, n.º 1-3 (septiembre de 1995): 204–10. http://dx.doi.org/10.1016/0039-6028(95)00593-5.

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47

Dumont, David, David Seveno, Joël De Coninck, Christian Bailly, Jacques Devaux y Daniel Daoust. "Interdiffusion of thermoplastics and epoxy resin precursors: investigations using experimental and molecular dynamics methods". Polymer International 61, n.º 8 (30 de marzo de 2012): 1263–71. http://dx.doi.org/10.1002/pi.4201.

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48

Stachowicz, M., J. M. Sajkowski, M. A. Pietrzyk, D. Nd Faye, S. Magalhaes, E. Alves, A. Reszka, A. Pieniążek y A. Kozanecki. "Investigation of interdiffusion in thin films of ZnO/ZnCdO grown by molecular beam epitaxy". Thin Solid Films 781 (septiembre de 2023): 140003. http://dx.doi.org/10.1016/j.tsf.2023.140003.

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49

Starostenkov, Mikhail D., Gennady M. Poletaev, Roman Y. Rakitin y Dmitry V. Sinyaev. "Interdiffusion and Order Fracture over Grain Boundaries in the Deformed Ni3Al Intermetallide". Materials Science Forum 567-568 (diciembre de 2007): 161–64. http://dx.doi.org/10.4028/www.scientific.net/msf.567-568.161.

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The peculiarities of diffusion process and changes of long and short order parameters at an elastic and plastic deformation of compression and tension near grain boundaries with disorientation axis <111> are studied by the method of molecular dynamics. Whirl displacements of atoms destroying the order near grain boundary superdislocations are noticed at uniaxial deformation of compression. The fracture of superstructural and structural order at uniaxial deformation is accompanied by the deformation of amorphous area. Interdiffusion mechanism is changed in the dependence on deformation, temperature and boundary types.
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Klinov, Alexander y Ivan Anashkin. "Diffusion in Binary Aqueous Solutions of Alcohols by Molecular Simulation". Processes 7, n.º 12 (12 de diciembre de 2019): 947. http://dx.doi.org/10.3390/pr7120947.

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Based on the molecular dynamics method, the calculations for diffusion coefficients were carried out in binary aqueous solutions of three alcohols: ethanol, isopropanol, and tert-butanol. The intermolecular potential TIP4P/2005 was used for water; and five force fields were analyzed for the alcohols. The force fields providing the best accuracy of calculation were identified based on a comparison of the calculated self-diffusion coefficients of pure alcohols with the experimental data for internal (Einstein) diffusion coefficients of alcohols in solutions. The temperature and concentration dependences of the interdiffusion coefficients were determined using Darken’s Equation. Transport (Fickian) diffusion coefficients were calculated using a thermodynamic factor determined by the non-random two-liquid (NRTL) and Willson models. It was demonstrated that for adequate reproduction of the experimental data when calculating the transport diffusion coefficients, the thermodynamic factor has to be 0.64. Simple approximations were obtained, providing satisfactory accuracy in calculating the concentration and temperature dependences of the transport diffusion coefficients in the studied mixtures.

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