Monte Carlo simulation on permeation of hydrogen isotopes through bcc Fe
作者： Takuji Oda , Yasuhisa Oya , Kenji Okuno , Satoru Tanaka
DOI: 10.13182/FST08-A1872
关键词:
摘要: A code to model permeation behavior of hydrogen isotopes through bcc Fe was developed by means a Monte Carlo technique. This enables correlation atomic-scale information such as diffusion barrier or adsorption energy with macroscopic quantities solubility permeability. Model parameters were derived from results ab initio calculations in density function theory. To validate the code, both temperature-dependent permeability and pressure-dependent for evaluated. Simulation provided reasonable compared experimental data, adequately showed their temperature/pressure dependence.
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