XRD回折パターンを利用した水素データ同化分子動力学計算

抄録

XRD-data-assimilated approach has been explained in this article. By introducing the penalty function from the similarity between experimental and calculated diffraction pattern, the structures different from the one obtained in the experiment is efficiently destabilized during the simulated annealing from random structures. Also, found that XRD-assimilated simulation is available for hydrogen containing materials, where H atom hardly contributes to XRD pattern.