Browsing Atomistic Simulations by Author "Univ. Illinois, Urbana-Champaign"
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Fitting database entries for a modified embedded atom method potential for interstitial oxygen in titanium
Trinkle, Dallas R.; Zhang, Pinchao (2016-07-25)Modeling oxygen interstitials in titanium requires a new empirical potential. We optimize potential parameters using a fitting database of first-principle oxygen interstitial energies and forces. A new database optimization ...