Molecular dynamics simulations of substitutional diffusion
Abstract
In atomistic simulations, diffusion energy barriers are usually calculated for each atomic jump path using a nudged elastic band method. Practical materials often involve thousands of distinct atomic jump paths that are not known a priori. Hence, it is often preferred to determine an overall diffusion energy barrier and an overall pre-exponential factor from the Arrhenius equation constructed through molecular dynamics simulations of mean square displacement of the diffusion species at different temperatures. This approach has been well established for interstitial diffusion, but not for substitutional diffusion at the same confidence. Using In 0.1 Ga 0.9 N as an example, we have identified conditions where molecular dynamics simulations can be used to calculate highly converged Arrhenius plots for substitutional alloys. As a result, this may enable many complex diffusion problems to be easily and reliably studied in the future using molecular dynamics, provided that moderate computing resources are available.
- Authors:
-
- Sandia National Lab. (SNL-CA), Livermore, CA (United States)
- Publication Date:
- Research Org.:
- Sandia National Lab. (SNL-CA), Livermore, CA (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA)
- OSTI Identifier:
- 1333612
- Alternate Identifier(s):
- OSTI ID: 1550638
- Report Number(s):
- SAND-2016-7921J
Journal ID: ISSN 0927-0256; PII: S0927025616306085
- Grant/Contract Number:
- AC04-94AL85000; 180899
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Computational Materials Science
- Additional Journal Information:
- Journal Name: Computational Materials Science; Journal ID: ISSN 0927-0256
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 74 ATOMIC AND MOLECULAR PHYSICS; diffusion; molecular dynamics; semiconductor compound
Citation Formats
Zhou, Xiaowang, Jones, Reese E., and Gruber, Jacob. Molecular dynamics simulations of substitutional diffusion. United States: N. p., 2016.
Web. doi:10.1016/j.commatsci.2016.11.047.
Zhou, Xiaowang, Jones, Reese E., & Gruber, Jacob. Molecular dynamics simulations of substitutional diffusion. United States. https://doi.org/10.1016/j.commatsci.2016.11.047
Zhou, Xiaowang, Jones, Reese E., and Gruber, Jacob. Sun .
"Molecular dynamics simulations of substitutional diffusion". United States. https://doi.org/10.1016/j.commatsci.2016.11.047. https://www.osti.gov/servlets/purl/1333612.
@article{osti_1333612,
title = {Molecular dynamics simulations of substitutional diffusion},
author = {Zhou, Xiaowang and Jones, Reese E. and Gruber, Jacob},
abstractNote = {In atomistic simulations, diffusion energy barriers are usually calculated for each atomic jump path using a nudged elastic band method. Practical materials often involve thousands of distinct atomic jump paths that are not known a priori. Hence, it is often preferred to determine an overall diffusion energy barrier and an overall pre-exponential factor from the Arrhenius equation constructed through molecular dynamics simulations of mean square displacement of the diffusion species at different temperatures. This approach has been well established for interstitial diffusion, but not for substitutional diffusion at the same confidence. Using In 0.1 Ga 0.9 N as an example, we have identified conditions where molecular dynamics simulations can be used to calculate highly converged Arrhenius plots for substitutional alloys. As a result, this may enable many complex diffusion problems to be easily and reliably studied in the future using molecular dynamics, provided that moderate computing resources are available.},
doi = {10.1016/j.commatsci.2016.11.047},
journal = {Computational Materials Science},
number = ,
volume = ,
place = {United States},
year = {Sun Dec 18 00:00:00 EST 2016},
month = {Sun Dec 18 00:00:00 EST 2016}
}
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Works referenced in this record:
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
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
A space–time-ensemble parallel nudged elastic band algorithm for molecular kinetics simulation
journal, February 2008
- Nakano, Aiichiro
- Computer Physics Communications, Vol. 178, Issue 4
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
III–nitrides: Growth, characterization, and properties
journal, February 2000
- Jain, S. C.; Willander, M.; Narayan, J.
- Journal of Applied Physics, Vol. 87, Issue 3, p. 965-1006
Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995
- Plimpton, Steve
- Journal of Computational Physics, Vol. 117, Issue 1
Canonical dynamics: Equilibrium phase-space distributions
journal, March 1985
- Hoover, William G.
- Physical Review A, Vol. 31, Issue 3
A Liouville-operator derived measure-preserving integrator for molecular dynamics simulations in the isothermal–isobaric ensemble
journal, April 2006
- Tuckerman, Mark E.; Alejandre, José; López-Rendón, Roberto
- Journal of Physics A: Mathematical and General, Vol. 39, Issue 19
Rapid estimation of elastic constants by molecular dynamics simulation under constant stress
journal, April 2004
- Shinoda, Wataru; Shiga, Motoyuki; Mikami, Masuhiro
- Physical Review B, Vol. 69, Issue 13
Computer simulation of local order in condensed phases of silicon
journal, April 1985
- Stillinger, Frank H.; Weber, Thomas A.
- Physical Review B, Vol. 31, Issue 8
Stillinger-Weber potential for the II-VI elements Zn-Cd-Hg-S-Se-Te
journal, August 2013
- Zhou, X. W.; Ward, D. K.; Martin, J. E.
- Physical Review B, Vol. 88, Issue 8
Influence of apparatus geometry and deposition conditions on the structure and topography of thick sputtered coatings
journal, July 1974
- Thornton, John A.
- Journal of Vacuum Science and Technology, Vol. 11, Issue 4
Congruent melting of gallium nitride at 6 GPa and its application to single-crystal growth
journal, October 2003
- Utsumi, Wataru; Saitoh, Hiroyuki; Kaneko, Hiroshi
- Nature Materials, Vol. 2, Issue 11
Works referencing / citing this record:
Effect of indium doping on motions of 〈 a 〉-prismatic edge dislocations in wurtzite gallium nitride
journal, May 2019
- Chen, Cheng; Meng, Fanchao; Ou, Pengfei
- Journal of Physics: Condensed Matter, Vol. 31, Issue 31
Vacancy-assisted core transformation and mobility modulation of a-type edge dislocations in wurtzite GaN
journal, September 2019
- Chen, Cheng; Meng, Fanchao; Chen, Huicong
- Journal of Physics D: Applied Physics, Vol. 52, Issue 49
Predictive modeling of misfit dislocation induced strain relaxation effect on self-rolling of strain-engineered nanomembranes
journal, September 2018
- Chen, Cheng; Song, Pengfei; Meng, Fanchao
- Applied Physics Letters, Vol. 113, Issue 11