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Title: Polymorphic improvement of Stillinger-Weber potential for InGaN

Abstract

A Stillinger-Weber potential is computationally very efficient for molecular dynamics simulations. Despite its simple mathematical form, the Stillinger-Weber potential can be easily parameterized to ensure that crystal structures with tetrahedral bond angles (e.g., diamond-cubic, zinc-blende, and wurtzite) are stable and have the lowest energy. As a result, the Stillinger-Weber potential has been widely used to study a variety of semiconductor elements and alloys. When studying an A-B binary system, however, the Stillinger-Weber potential is associated with two major drawbacks. First, it significantly overestimates the elastic constants of elements A and B, limiting its use for systems involving both compounds and elements (e.g., an A/AB multilayer). Second, it prescribes equal energy for zinc-blende and wurtzite crystals, limiting its use for compounds with large stacking fault energies. Here in this paper, we utilize the polymorphic potential style recently implemented in LAMMPS to develop a modified Stillinger-Weber potential for InGaN that overcomes these two problems.

Authors:
 [1];  [2]; ORCiD logo [2]
  1. Sandia National Laboratories, Livermore, California 94550, USA
  2. Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA); USDOE Laboratory Directed Research and Development (LDRD) Program
OSTI Identifier:
1421617
Alternate Identifier(s):
OSTI ID: 1413823
Report Number(s):
SAND-2017-8628J
Journal ID: ISSN 0021-8979; 656200; TRN: US1801531
Grant/Contract Number:  
AC04-94AL85000; NA0003525
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 122; Journal Issue: 23; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE; Elastic moduli; Molecular dynamics; Transition; Crystal defects; Intermolecular forces

Citation Formats

Zhou, Xiaowang W., Jones, Reese E., and Chu, Kevin. Polymorphic improvement of Stillinger-Weber potential for InGaN. United States: N. p., 2017. Web. doi:10.1063/1.5001339.
Zhou, Xiaowang W., Jones, Reese E., & Chu, Kevin. Polymorphic improvement of Stillinger-Weber potential for InGaN. United States. doi:10.1063/1.5001339.
Zhou, Xiaowang W., Jones, Reese E., and Chu, Kevin. Thu . "Polymorphic improvement of Stillinger-Weber potential for InGaN". United States. doi:10.1063/1.5001339. https://www.osti.gov/servlets/purl/1421617.
@article{osti_1421617,
title = {Polymorphic improvement of Stillinger-Weber potential for InGaN},
author = {Zhou, Xiaowang W. and Jones, Reese E. and Chu, Kevin},
abstractNote = {A Stillinger-Weber potential is computationally very efficient for molecular dynamics simulations. Despite its simple mathematical form, the Stillinger-Weber potential can be easily parameterized to ensure that crystal structures with tetrahedral bond angles (e.g., diamond-cubic, zinc-blende, and wurtzite) are stable and have the lowest energy. As a result, the Stillinger-Weber potential has been widely used to study a variety of semiconductor elements and alloys. When studying an A-B binary system, however, the Stillinger-Weber potential is associated with two major drawbacks. First, it significantly overestimates the elastic constants of elements A and B, limiting its use for systems involving both compounds and elements (e.g., an A/AB multilayer). Second, it prescribes equal energy for zinc-blende and wurtzite crystals, limiting its use for compounds with large stacking fault energies. Here in this paper, we utilize the polymorphic potential style recently implemented in LAMMPS to develop a modified Stillinger-Weber potential for InGaN that overcomes these two problems.},
doi = {10.1063/1.5001339},
journal = {Journal of Applied Physics},
number = 23,
volume = 122,
place = {United States},
year = {2017},
month = {12}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Figures / Tables:

Table I Table I: Two-body parameters of the potential (length in Å and energy in eV)

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