Browsing Computational File Repository by Author "dtrinkle@illinois.edu"
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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 ... -
Ti-O-M interaction between oxygen and metal (M) substitution in titanium for oxygen diffusion change
Wu, Henry H. (2013-05-28)We calculate first-principles interaction energies between substitutional solutes and oxygen interstitials in α-titanium and predict the effect of solutes on oxygen diffusion from those interactions. Interaction between ...