Polymorphic improvement of Stillinger-Weber potential for InGaN

Zhou, Xiaowang W.; Jones, Reese E.; Chu, Kevin

doi:10.1063/1.5001339

Title: Polymorphic improvement of Stillinger-Weber potential for InGaN

Journal Article · 21 December 2017 · Journal of Applied Physics

DOI: https://doi.org/10.1063/1.5001339 · OSTI ID:1421617

Zhou, Xiaowang W. ^[1]; Jones, Reese E. ^[2];

^[2]

Sandia National Laboratories, Livermore, California 94550, USA
Sandia National Lab. (SNL-CA), Livermore, CA (United States)

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.

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Research Organization:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Laboratory Directed Research and Development (LDRD) Program

Grant/Contract Number:: AC04-94AL85000; NA0003525

OSTI ID:: 1421617

Alternate ID(s):: OSTI ID: 1413823

Report Number(s):: SAND-2017-8628J; 656200; TRN: US1801531

Journal Information:: Journal of Applied Physics, Vol. 122, Issue 23; ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
36 MATERIALS SCIENCE
Elastic moduli
Molecular dynamics
Transition
Crystal defects
Intermolecular forces

Title: Polymorphic improvement of Stillinger-Weber potential for InGaN

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