217 citations · 221 across the 3 of their papers we have counts for
4 papers · 1 filter
Classical potential describes martensitic phase transformations between the , and titanium phases
R. G. Hennig, T. J. Lenosky, D. R. Trinkle +2
A description of the martensitic transformations between the , and phases of titanium that includes nucleation and growth requires an accurate classical potential. Optim…
Questioning the existence of a unique ground state structure for Si clusters
W. Hellmann, R. Hennig, S. Goedecker +3
Density functional and quantum Monte Carlo calculations challenge the existence of a unique ground state structure for certain Si clusters. For Si clusters with more than a dozen a…
First-principles calculation of intrinsic defect formation volumes in silicon
Scott A. Centoni, Babak Sadigh, George H. Gilmer +3
We present an extensive first-principles study of the pressure dependence of the formation enthalpies of all the know vacancy and self-interstitial configurations in silicon, in ea…
Fast Diffusion Mechanism of Silicon Tri-interstitial Defects
Yaojun A. Du, Stephen A. Barr, Kaden R. A. Hazzard +3
We reveal the microscopic self-diffusion process of compact tri-interstitials in silicon using a combination of molecular dynamics and nudged elastic band methods. We find that the…