In order to investigate the tritium behaviors in Hastelloy N alloy in molten salt reactor,first-principles calculations are used to study the interaction between hydrogen and Ad transition metal alloying atom in nicke...In order to investigate the tritium behaviors in Hastelloy N alloy in molten salt reactor,first-principles calculations are used to study the interaction between hydrogen and Ad transition metal alloying atom in nickelbased alloy.The interaction energies between Ad elements and H are calculated.Atomic size effects and electron distribution effects are analyzed.The hydrogen-4d interactions are compared with the hydrogen-3d interactions calculated in our previous work.展开更多
基金supported by the "Strategic Priority Research Program" of the Chinese Academy of Sciences(No.XDA02020200)the National Natural Science Foundation of China(No.51601212)
文摘In order to investigate the tritium behaviors in Hastelloy N alloy in molten salt reactor,first-principles calculations are used to study the interaction between hydrogen and Ad transition metal alloying atom in nickelbased alloy.The interaction energies between Ad elements and H are calculated.Atomic size effects and electron distribution effects are analyzed.The hydrogen-4d interactions are compared with the hydrogen-3d interactions calculated in our previous work.
