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A molecular dynamics simulation study of the effects of defects on the transformation pressure of polymorphic phase transformations

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A molecular dynamics simulation study of the effects of defects on the transformation pressure of polymorphic phase transformations. / Devani, S; Anwar, J.
In: Journal of Chemical Physics, Vol. 105, No. 8, 22.08.1996, p. 3215-3218.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Harvard

Devani, S & Anwar, J 1996, 'A molecular dynamics simulation study of the effects of defects on the transformation pressure of polymorphic phase transformations', Journal of Chemical Physics, vol. 105, no. 8, pp. 3215-3218. https://doi.org/10.1063/1.471837

APA

Devani, S., & Anwar, J. (1996). A molecular dynamics simulation study of the effects of defects on the transformation pressure of polymorphic phase transformations. Journal of Chemical Physics, 105(8), 3215-3218. https://doi.org/10.1063/1.471837

Vancouver

Devani S, Anwar J. A molecular dynamics simulation study of the effects of defects on the transformation pressure of polymorphic phase transformations. Journal of Chemical Physics. 1996 Aug 22;105(8):3215-3218. doi: 10.1063/1.471837

Author

Devani, S ; Anwar, J. / A molecular dynamics simulation study of the effects of defects on the transformation pressure of polymorphic phase transformations. In: Journal of Chemical Physics. 1996 ; Vol. 105, No. 8. pp. 3215-3218.

Bibtex

@article{8bfc81bb04354b3d80e714a4330308c3,
title = "A molecular dynamics simulation study of the effects of defects on the transformation pressure of polymorphic phase transformations",
abstract = "The effect of defects (in the form of vacancies) on the transformation pressure of the Fm3m-Pm3m phase transition of KCl has been examined using molecular dynamics simulations. The simulated transformation has been found to be reversible, exhibiting a large hysteresis. Vacancy defects were systematically introduced into the crystal structure of the parent phase, and then a series of simulations using the Parrinello-Rahman method were performed to elucidate the transformation pressure. With an increase in the density of the defects, the hysteresis decreases. These results are entirely consistent with the observed behavior. (C) 1996 American Institute of Physics.",
keywords = "MOLECULAR DYNAMICS CALCULATIONS, PRESSURE EFFECTS, COMPUTERIZED SIMULATION, POTASSIUM CHLORIDES, CRYSTAL DEFECTS, VACANCIES, PHASE TRANSFORMATIONS, CRYSTAL STRUCTURE",
author = "S Devani and J Anwar",
year = "1996",
month = aug,
day = "22",
doi = "10.1063/1.471837",
language = "English",
volume = "105",
pages = "3215--3218",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "AMER INST PHYSICS",
number = "8",

}

RIS

TY - JOUR

T1 - A molecular dynamics simulation study of the effects of defects on the transformation pressure of polymorphic phase transformations

AU - Devani, S

AU - Anwar, J

PY - 1996/8/22

Y1 - 1996/8/22

N2 - The effect of defects (in the form of vacancies) on the transformation pressure of the Fm3m-Pm3m phase transition of KCl has been examined using molecular dynamics simulations. The simulated transformation has been found to be reversible, exhibiting a large hysteresis. Vacancy defects were systematically introduced into the crystal structure of the parent phase, and then a series of simulations using the Parrinello-Rahman method were performed to elucidate the transformation pressure. With an increase in the density of the defects, the hysteresis decreases. These results are entirely consistent with the observed behavior. (C) 1996 American Institute of Physics.

AB - The effect of defects (in the form of vacancies) on the transformation pressure of the Fm3m-Pm3m phase transition of KCl has been examined using molecular dynamics simulations. The simulated transformation has been found to be reversible, exhibiting a large hysteresis. Vacancy defects were systematically introduced into the crystal structure of the parent phase, and then a series of simulations using the Parrinello-Rahman method were performed to elucidate the transformation pressure. With an increase in the density of the defects, the hysteresis decreases. These results are entirely consistent with the observed behavior. (C) 1996 American Institute of Physics.

KW - MOLECULAR DYNAMICS CALCULATIONS

KW - PRESSURE EFFECTS

KW - COMPUTERIZED SIMULATION

KW - POTASSIUM CHLORIDES

KW - CRYSTAL DEFECTS

KW - VACANCIES

KW - PHASE TRANSFORMATIONS

KW - CRYSTAL STRUCTURE

U2 - 10.1063/1.471837

DO - 10.1063/1.471837

M3 - Journal article

VL - 105

SP - 3215

EP - 3218

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 8

ER -