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:
- Journal Article: 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. doi:10.1016/j.commatsci.2016.11.047.
Zhou, Xiaowang, Jones, Reese E., and Gruber, Jacob. Sun .
"Molecular dynamics simulations of substitutional diffusion". United States. doi: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},
issn = {0927-0256},
number = ,
volume = ,
place = {United States},
year = {2016},
month = {12}
}
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