Hydrogen-modified interaction between lattice dislocations and grain boundaries by atomistic modelling
Sign Up to like & getrecommendations! Published in 2020 at "International Journal of Hydrogen Energy"
DOI: 10.1016/j.ijhydene.2020.01.103
Abstract: Abstract Dislocation plasticity in the vicinity of grain boundaries (GBs) plays a critical role in H-induced intergranular failure. Their interaction mechanisms under H environment, however, remain largely unexplored. Here, the underlying interaction of a screw… read more here.
Keywords: modified interaction; dislocation; interaction; hydrogen modified ... See more keywords
Modified Interaction-Strength Interpolation Method as an Important Step toward Self-Consistent Calculations
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.0c00328
Abstract: The modified point charge plus continuum (mPC) model [ConstantinL. A.; Phys. Rev. B2019, 99, 085117] solves the important failures of the original counterpart, namely, the divergences when the reduced gradient of the density is large,… read more here.
Keywords: modified interaction; method; interaction strength; self consistent ... See more keywords