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Title: A modified Stillinger-Weber potential for TlBr and its polymorphic extension

Abstract

TlBr is promising for g- and x- radiation detection, but suffers from rapid performance degradation under the operating external electric fields. To enable molecular dynamics (MD) studies of this degradation, we have developed a Stillinger-Weber type of TlBr interatomic potential. During this process, we have also addressed two problems of wider interests. First, the conventional Stillinger-Weber potential format is only applicable for tetrahedral structures (e.g., diamond-cubic, zinc-blende, or wurtzite). Here we have modified the analytical functions of the Stillinger-Weber potential so that it can now be used for other crystal structures. Second, past modifications of interatomic potentials cannot always be applied by a broad community because any new analytical functions of the potential would require corresponding changes in the molecular dynamics codes. Here we have developed a polymorphic potential model that simultaneously incorporates Stillinger-Weber, Tersoff, embedded-atom method, and any variations (i.e., modified functions) of these potentials. As a result, we have implemented this polymorphic model in MD code LAMMPS, and demonstrated that our TlBr potential enables stable MD simulations under external electric fields.

Authors:
 [1];  [1];  [1];  [1];  [2];  [3]
  1. Sandia National Lab. (SNL-CA), Livermore, CA (United States)
  2. Univ. of New Mexico, Albuquerque, NM (United States)
  3. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Univ. of New Mexico, Albuquerque, NM (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-CA), Livermore, CA (United States); Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1237468
Report Number(s):
SAND-2015-1656J
Journal ID: ISSN 1927-0585; 579716
Grant/Contract Number:  
AC04-94AL85000
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Materials Science Research
Additional Journal Information:
Journal Volume: 4; Journal Issue: 3; Journal ID: ISSN 1927-0585
Publisher:
Canadian Center of Science and Education
Country of Publication:
United States
Language:
English
Subject:
73 NUCLEAR PHYSICS AND RADIATION PHYSICS; 36 MATERIALS SCIENCE; interatomic potential; molecular dynamics; TlBr crystal; structure evolution; radiation detection semiconductor

Citation Formats

Zhou, Xiaowang, Foster, Michael E., Jones, Reese E., Doty, F. Patrick, Yang, Pin, and Fan, Hongyou. A modified Stillinger-Weber potential for TlBr and its polymorphic extension. United States: N. p., 2015. Web. doi:10.5539/jmsr.v4n3p15.
Zhou, Xiaowang, Foster, Michael E., Jones, Reese E., Doty, F. Patrick, Yang, Pin, & Fan, Hongyou. A modified Stillinger-Weber potential for TlBr and its polymorphic extension. United States. https://doi.org/10.5539/jmsr.v4n3p15
Zhou, Xiaowang, Foster, Michael E., Jones, Reese E., Doty, F. Patrick, Yang, Pin, and Fan, Hongyou. 2015. "A modified Stillinger-Weber potential for TlBr and its polymorphic extension". United States. https://doi.org/10.5539/jmsr.v4n3p15. https://www.osti.gov/servlets/purl/1237468.
@article{osti_1237468,
title = {A modified Stillinger-Weber potential for TlBr and its polymorphic extension},
author = {Zhou, Xiaowang and Foster, Michael E. and Jones, Reese E. and Doty, F. Patrick and Yang, Pin and Fan, Hongyou},
abstractNote = {TlBr is promising for g- and x- radiation detection, but suffers from rapid performance degradation under the operating external electric fields. To enable molecular dynamics (MD) studies of this degradation, we have developed a Stillinger-Weber type of TlBr interatomic potential. During this process, we have also addressed two problems of wider interests. First, the conventional Stillinger-Weber potential format is only applicable for tetrahedral structures (e.g., diamond-cubic, zinc-blende, or wurtzite). Here we have modified the analytical functions of the Stillinger-Weber potential so that it can now be used for other crystal structures. Second, past modifications of interatomic potentials cannot always be applied by a broad community because any new analytical functions of the potential would require corresponding changes in the molecular dynamics codes. Here we have developed a polymorphic potential model that simultaneously incorporates Stillinger-Weber, Tersoff, embedded-atom method, and any variations (i.e., modified functions) of these potentials. As a result, we have implemented this polymorphic model in MD code LAMMPS, and demonstrated that our TlBr potential enables stable MD simulations under external electric fields.},
doi = {10.5539/jmsr.v4n3p15},
url = {https://www.osti.gov/biblio/1237468}, journal = {Journal of Materials Science Research},
issn = {1927-0585},
number = 3,
volume = 4,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2015},
month = {Thu Apr 30 00:00:00 EDT 2015}
}