Search Menu
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scholarly Publications

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]
+ Show Author Affiliations
  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.
Copy to clipboard
Zhou, Xiaowang W., Jones, Reese E., & Chu, Kevin. Polymorphic improvement of Stillinger-Weber potential for InGaN. United States. https://doi.org/10.1063/1.5001339
Copy to clipboard
Zhou, Xiaowang W., Jones, Reese E., and Chu, Kevin. Thu . "Polymorphic improvement of Stillinger-Weber potential for InGaN". United States. https://doi.org/10.1063/1.5001339. https://www.osti.gov/servlets/purl/1421617.
Copy to clipboard
@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}
}
Copy to clipboard
Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1063/1.5001339
Copyright Statement
Other availability
Search WorldCat Search WorldCat to find libraries that may hold this journal

Figures / Tables:

Table I Table I: Two-body parameters of the potential (length in Å and energy in eV)
All figures and tables (10 total)
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Works referenced in this record:

Atomistic simulations of the vapor deposition of Ni/Cu/Ni multilayers: The effects of adatom incident energy
journal, August 1998

  • Zhou, X. W.; Wadley, H. N. G.
  • Journal of Applied Physics, Vol. 84, Issue 4
  • DOI: 10.1063/1.368297

The Nelder-Mead Simplex Procedure for Function Minimization
journal, February 1975

Mechanical properties of thin films
journal, November 1989

Thermodynamics and phase equilibria in the system GaIn using multi-parameter functions
journal, April 1993

A Stillinger-Weber Potential for InGaN
journal, August 2017

  • Zhou, X. W.; Jones, R. E.
  • Journal of Materials Science Research, Vol. 6, Issue 4
  • DOI: 10.5539/jmsr.v6n4p88

Understanding misfit strain releasing mechanisms via molecular dynamics simulations of CdTe growth on {112}zinc-blende CdS
journal, July 2016

  • Zhou, X. W.; Chavez, J. J.; Almeida, S.
  • Journal of Applied Physics, Vol. 120, Issue 4
  • DOI: 10.1063/1.4959609

The Art and Science of an Analytic Potential
journal, January 2000

Analytic bond-order potential for the gallium arsenide system
journal, January 2006

An atomistically validated continuum model for strain relaxation and misfit dislocation formation
journal, June 2016

  • Zhou, X. W.; Ward, D. K.; Zimmerman, J. A.
  • Journal of the Mechanics and Physics of Solids, Vol. 91
  • DOI: 10.1016/j.jmps.2016.03.015

Bounded Analytic Bond-Order Potentials for σ and π Bonds
journal, May 2000

An analytical bond-order potential for the aluminum copper binary system
journal, September 2016

An analytical bond-order potential for the copper–hydrogen binary system
journal, January 2015

Atomistic calculations of dislocation core energy in aluminium
journal, February 2017

A refined parameterization of the analytical Cd–Zn–Te bond-order potential
journal, November 2013

  • Ward, Donald K.; Zhou, Xiaowang; Wong, Bryan M.
  • Journal of Molecular Modeling, Vol. 19, Issue 12
  • DOI: 10.1007/s00894-013-2004-8

Analytic bond-order potentials beyond Tersoff-Brenner. I. Theory
journal, April 1999

Stillinger-Weber potential for the II-VI elements Zn-Cd-Hg-S-Se-Te
journal, August 2013

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995

Molecular dynamics studies of material property effects on thermal boundary conductance
journal, January 2013

  • Zhou, X. W.; Jones, R. E.; Duda, J. C.
  • Physical Chemistry Chemical Physics, Vol. 15, Issue 26
  • DOI: 10.1039/c3cp51131f

ReaxFF:  A Reactive Force Field for Hydrocarbons
journal, October 2001

  • van Duin, Adri C. T.; Dasgupta, Siddharth; Lorant, Francois
  • The Journal of Physical Chemistry A, Vol. 105, Issue 41
  • DOI: 10.1021/jp004368u

Elastic properties of zinc-blende and wurtzite AlN, GaN, and InN
journal, September 1997

  • Wright, A. F.
  • Journal of Applied Physics, Vol. 82, Issue 6
  • DOI: 10.1063/1.366114

An investigation of the properties of cubic GaN grown on GaAs by plasma-assisted molecular-beam epitaxy
journal, July 1991

  • Strite, S.
  • Journal of Vacuum Science & Technology B: Microelectronics and Nanometer Structures, Vol. 9, Issue 4
  • DOI: 10.1116/1.585381

Accuracy of existing atomic potentials for the CdTe semiconductor compound
journal, June 2011

  • Ward, D. K.; Zhou, X. W.; Wong, B. M.
  • The Journal of Chemical Physics, Vol. 134, Issue 24
  • DOI: 10.1063/1.3596746

Analytic bond-order potential for open and close-packed phases
journal, April 2002

Energetics and electronic structure of stacking faults in AlN, GaN, and InN
journal, June 1998

A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000

  • Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904
  • DOI: 10.1063/1.1329672

Analytical bond-order potential for the cadmium telluride binary system
journal, March 2012

Computer simulation of local order in condensed phases of silicon
journal, April 1985

A Modified Stillinger-Weber Potential for TlBr, and Its Polymorphic Extension
journal, April 2015

  • Zhou, X. W.; Foster, M. E.; Jones, Reese
  • Journal of Materials Science Research, Vol. 4, Issue 3
  • DOI: 10.5539/jmsr.v4n3p15

Atomic scale structure of sputtered metal multilayers
journal, November 2001

Molecular dynamics simulations of substitutional diffusion
journal, February 2017

Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
journal, December 2000

  • Henkelman, Graeme; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 113, Issue 22
  • DOI: 10.1063/1.1323224

Analytic bond-order potential for predicting structural trends across the s p -valent elements
journal, October 2005

Molecular Dynamics Simulations of Hydrogen Diffusion in Aluminum
journal, March 2016

  • Zhou, X. W.; El Gabaly, F.; Stavila, V.
  • The Journal of Physical Chemistry C, Vol. 120, Issue 14
  • DOI: 10.1021/acs.jpcc.6b01802

Optimization by Simulated Annealing
journal, May 1983

Molecular dynamics studies of defect formation during heteroepitaxial growth of InGaN alloys on (0001) GaN surfaces
journal, May 2017

  • Gruber, J.; Zhou, X. W.; Jones, R. E.
  • Journal of Applied Physics, Vol. 121, Issue 19
  • DOI: 10.1063/1.4983066

Relationship of thermal boundary conductance to structure from an analytical model plus molecular dynamics simulations
journal, March 2013

A space–time-ensemble parallel nudged elastic band algorithm for molecular kinetics simulation
journal, February 2008

Elastic constants and related properties of tetrahedrally bonded BN, AlN, GaN, and InN
journal, June 1996

  • Kim, Kwiseon; Lambrecht, Walter R. L.; Segall, Benjamin
  • Physical Review B, Vol. 53, Issue 24
  • DOI: 10.1103/PhysRevB.53.16310

Thin film processing by biased target ion beam deposition
journal, January 2000

  • Hylton, T. L.; Ciorneiu, B.; Baldwin, D. A.
  • IEEE Transactions on Magnetics, Vol. 36, Issue 5
  • DOI: 10.1109/20.908643

Analytical bond-order potential for the Cd-Zn-Te ternary system
journal, December 2012

Methods of conjugate gradients for solving linear systems
journal, December 1952

  • Hestenes, M. R.; Stiefel, E.
  • Journal of Research of the National Bureau of Standards, Vol. 49, Issue 6
  • DOI: 10.6028/jres.049.044
    Sort by:
    [ × clear filter / sort ]

    Figures / Tables found in this record:

    Table I (p. 7)table
    Table II (p. 8)table
    Table III (p. 9)table
    Table IV (p. 10)table
    Table V (p. 11)table
    Table VI (p. 12)table
    Fig. 1 (p. 14)figure
    Fig. 2 (p. 15)figure
    Fig. 3 (p. 16)figure
    Table VII (p. 18)table
      [ × clear filter / sort ]
      Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.

      Similar Records in DOE PAGES and OSTI.GOV collections: