Free energy and concentration of crystalline vacancies by molecular simulation
Author:
Affiliation:
1. Department of Chemical and Biological Engineering, University at Buffalo, The State University of New York, Buffalo, NY, USA
Funder
National Science Foundation
Division of Advanced Cyberinfrastructure
Division of Chemistry
Publisher
Informa UK Limited
Subject
Physical and Theoretical Chemistry,Condensed Matter Physics,Molecular Biology,Biophysics
Link
https://www.tandfonline.com/doi/pdf/10.1080/00268976.2018.1481542
Reference38 articles.
1. First-principles calculations for point defects in solids
2. An experimental estimation of the vacancy formation energy in diamond
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4. Thermodynamics, statistical thermodynamics, and computer simulation of crystals with vacancies and interstitials
5. Point Defects in Hard-Sphere Crystals
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