The influence of strain field on defect formation energy and threshold displacement energy （Ed） in body-centered cubic tungsten （W） is studied with molecular dynamics simulation. Two different W potentials （Fikar...The influence of strain field on defect formation energy and threshold displacement energy （Ed） in body-centered cubic tungsten （W） is studied with molecular dynamics simulation. Two different W potentials （Fikar and Juslin） are compared and the results indicate that the connection distance and selected function linking the short-range and long-range portions of the potentials affect the threshold displacement energy and its direction-specific values. The minimum Ed direction calculated with the Fikar potential is （100） and with the Juslin potential is （111）. Nevertheless, the most stable seff-interstitial configuration is found to be a （111）-crowdion for both the potentials. This stable configuration does not change with the applied strain. Varying the strain from compression to tension increases the vacancy formation energy while decreases the self-interstitial formation energy. The formation energy of a seff-interstitial changes more significantly than a vacancy such that Ed decreases with the applied hydrostatic strain from compression to tension.展开更多
基金Supported by the National Natural Science Foundation of China under Grant Nos 11375242,91026002,91426301 and 11405231the Strategic Priority Research Program of the Chinese Academy of Sciences under Grant No XDA03010301the support of the Office of Fusion Energy Sciences,U.S.Department of Energy under Contract DE-AC05-76RL01830
文摘The influence of strain field on defect formation energy and threshold displacement energy （Ed） in body-centered cubic tungsten （W） is studied with molecular dynamics simulation. Two different W potentials （Fikar and Juslin） are compared and the results indicate that the connection distance and selected function linking the short-range and long-range portions of the potentials affect the threshold displacement energy and its direction-specific values. The minimum Ed direction calculated with the Fikar potential is （100） and with the Juslin potential is （111）. Nevertheless, the most stable seff-interstitial configuration is found to be a （111）-crowdion for both the potentials. This stable configuration does not change with the applied strain. Varying the strain from compression to tension increases the vacancy formation energy while decreases the self-interstitial formation energy. The formation energy of a seff-interstitial changes more significantly than a vacancy such that Ed decreases with the applied hydrostatic strain from compression to tension.
