Multiscale modelling of hydrogen behaviour on beryllium (0001) surface
Nuclear Materials and Energy（2016）
摘要
•A multiscale simulation approach based entirely on first principles is presented.•Self-limiting atomic adsorption as found and implemented restricts maximum coverage.•Transition states consistently obtained from first principles by the dimer method.•Cluster expansion applicability improved by instantaneous kMC process formulation.
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关键词
Ab initio,First principles,Beryllium,Hydrogen,Deuterium,Tritium,Interaction,Surface,Reconstruction,Multiscale modeling,Dimer method
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