Atomistic simulation of a high-pressure phase of AgI using a three-body potential

W. Sekkal; A. Laref; A. Zaoui; H. Aourag; M. Certier

doi:10.1016/S0038-1098(99)00257-4

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Atomistic simulation of a high-pressure phase of AgI using a three-body potential

Journal article

Peer reviewed

Atomistic simulation of a high-pressure phase of AgI using a three-body potential

W. Sekkal, A. Laref, A. Zaoui, H. Aourag and M. Certier

Solid state communications, Vol.112(1), pp.49-54

01/01/1999

DOI: https://doi.org/10.1016/S0038-1098(99)00257-4

Abstract

A. Insulators

C. Crystal structure and symmetry

D. Phase transitions

E. Strain, high pressure

The structural properties of AgI under high pressure and high temperature have been investigated using molecular dynamics simulation based on Tersoff's potential. Superionic behaviour appears in the rocksalt-structured phase of AgI at high pressure and high temperature. Its high-diffusion coefficients are calculated from the mean squared atomic displacements.

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Title: Atomistic simulation of a high-pressure phase of AgI using a three-body potential
Creators - without role: W. Sekkal - Computational Materials Science Laboratory, Physics Department, University of Sidi Bel-Abbes, Sidi Bel-Abbes 22000, Algeria
A. Laref - Computational Materials Science Laboratory, Physics Department, University of Sidi Bel-Abbes, Sidi Bel-Abbes 22000, Algeria
A. Zaoui - L.P.L.I, 08 Rue Marconi, Technopôle 2000, 57078 Cedex 3, Metz, France
H. Aourag - Computational Materials Science Laboratory, Physics Department, University of Sidi Bel-Abbes, Sidi Bel-Abbes 22000, Algeria
M. Certier - L.P.L.I, 08 Rue Marconi, Technopôle 2000, 57078 Cedex 3, Metz, France
Publication Details: Solid state communications, Vol.112(1), pp.49-54
Publisher: Elsevier Ltd
Identifiers: 9952890308331
Academic Unit: King Saud University
Language: English
Resource Type: Journal article