摘要
As one candidate of tritium storage materials,palladium subjects to the damage from helium atoms introduced by the(3-decay of tritium atoms.The mechanical properties of palladium will be greatly degraded deriving from the accumulation of helium atoms.A set of interatomic potentials has been fitted based on ab initio calculation according to the Morse formula.Molecular dynamic methods are utilized to investigate the existence of H atoms on the release of helium atoms from palladium with the present fitted potentials.It is found that hydrogen atoms play significant roles in the diffusion and release of helium atoms.The presence of hydrogen atoms tends to obstacle the diffusion and release of helium atoms in palladium.
As one candidate of tritium storage materials,palladium subjects to the damage from helium atomsintroduced by the β-decay of tritium atoms. The mechanical properties of palladium will be greatly degradedderiving from the accumulation of helium atoms. A set ofinteratomic potentials has been fitted based on ab initiocalculation according to the Morse formula. Moleculardynamic methods are utilized to investigate the existenceof H atoms on the release of helium atoms from palladiumwith the present fitted potentials. It is found that hydrogenatoms play significant roles in the diffusion and release ofhelium atoms. The presence of hydrogen atoms tends toobstacle the diffusion and release of helium atoms inpalladium.
基金
supported by the National Natural Science Foundation of China(No.11304324)
关键词
氦原子
氢原子
行为
钯
分子动力学
存储材料
机械性能
莫尔斯
Molecular dynamics , Tritium storage materials , Ab initio calculation , Interatomic potentials , Palladium ,β-Decay
