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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.
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 nickel based alloys. The interaction energies between Ad elements and H are calculated. Atomic size effects and electron distribution effects are analyzed. hydrogen-4d interactions are compared with the hydrogen-3d interactions calculated in our previous work.