Properties of various defects of He and H atoms in W-Ta alloys are investigated based on density functional theory. The tetrahedral interstitial site is the most configured site for self-interstitial He and H in W and...Properties of various defects of He and H atoms in W-Ta alloys are investigated based on density functional theory. The tetrahedral interstitial site is the most configured site for self-interstitial He and H in W and W-Ta alloys. Only a single He atom favors a substitutional site in the presence of a nearby vacancy. However, in the coexistence of He and H atoms in the presence of the vacancy, the single H atom favors the tetrahedral interstitial site（TIS） closest to the vacancy, and the He atom takes the vacancy center. The addition of Ta can reduce the formation energy of TIS He or H defects. The substituted Ta affects the charge density distribution in the vicinity of the He atom and decreases the valence electron density of the H atoms. A strong hybridization of the H s states and the nearest W d state s exists in W（53）He1 H1 structure. The sequence of the He p projected DOS at the Fermi energy level is in agreement with the order of the formation energy of the He-H pair in the systems.展开更多
Density functional theory calculations are conducted to investigate the stability and interactions among small helium （He） clusters in bulk tungsten （W）. The lowest energy structure of each cluster for sizes n= 1 ...Density functional theory calculations are conducted to investigate the stability and interactions among small helium （He） clusters in bulk tungsten （W）. The lowest energy structure of each cluster for sizes n= 1 to 6 is determined. With the formation of He dusters, He defects form in bulk W. Tile thermodynamics of the dusters are investigated in the temperature range of 1000-2300K using molecular dynamics. This study provides the information essential to understand smaB He duster behavior in bulk W.展开更多
基金Supported by the National Natural Science Foundation of China under Grant No 11605007the Funding from the China Scholarship Council under Grant No 201506465019
文摘Properties of various defects of He and H atoms in W-Ta alloys are investigated based on density functional theory. The tetrahedral interstitial site is the most configured site for self-interstitial He and H in W and W-Ta alloys. Only a single He atom favors a substitutional site in the presence of a nearby vacancy. However, in the coexistence of He and H atoms in the presence of the vacancy, the single H atom favors the tetrahedral interstitial site（TIS） closest to the vacancy, and the He atom takes the vacancy center. The addition of Ta can reduce the formation energy of TIS He or H defects. The substituted Ta affects the charge density distribution in the vicinity of the He atom and decreases the valence electron density of the H atoms. A strong hybridization of the H s states and the nearest W d state s exists in W（53）He1 H1 structure. The sequence of the He p projected DOS at the Fermi energy level is in agreement with the order of the formation energy of the He-H pair in the systems.
基金Supported by the National Natural Science Foundation of China under Grant No 11605007the Funding from the China Scholarship Council under Grant No 201506465019
文摘Density functional theory calculations are conducted to investigate the stability and interactions among small helium （He） clusters in bulk tungsten （W）. The lowest energy structure of each cluster for sizes n= 1 to 6 is determined. With the formation of He dusters, He defects form in bulk W. Tile thermodynamics of the dusters are investigated in the temperature range of 1000-2300K using molecular dynamics. This study provides the information essential to understand smaB He duster behavior in bulk W.
