papers
Publications (2)
cond-mat.mtrl-sci2019
Wannier90 as a community code: new features and applications
Giovanni Pizzi, Valerio Vitale, Ryotaro Arita +28
Wannier90 is an open-source computer program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch states. It is interfaced to many widely used electron…
cond-mat.mtrl-sci2015
Chemomechanical Origin of Hydrogen Trapping at Grain Boundaries in FCC Metals
Xiao Zhou, Daniel Marchand, David L. McDowell +2
Hydrogen embrittlement of metals is widely observed, but its atomistic origins remain little understood and much debated. Combining a unique identification of interstitial sites th…