Effects of grain boundaries on irradiation-induced defects in tungsten by molecular dynamics simulations
Hong Li1 �� Yuan Qin1 �� Wei Cui 1 �� Man Yao 1 �� Xu-dong Wang 1 �� Hai-xuan Xu2 �� Simon R. Phillpot3
1 School of Materials Science and Engineering, Dalian University of Technology, Dalian 116024, Liaoning, China 2 Department of Materials Science and Engineering, University of Tennessee, Knoxville, TN 37996, USA 3 Department of Materials Science and Engineering, University of Florida, Gainesville, FL 32611, USA
Effects of grain boundaries on irradiation-induced defects in tungsten by molecular dynamics simulations
Hong Li1 �� Yuan Qin1 �� Wei Cui 1 �� Man Yao 1 �� Xu-dong Wang 1 �� Hai-xuan Xu2 �� Simon R. Phillpot3
1 School of Materials Science and Engineering, Dalian University of Technology, Dalian 116024, Liaoning, China 2 Department of Materials Science and Engineering, University of Tennessee, Knoxville, TN 37996, USA 3 Department of Materials Science and Engineering, University of Florida, Gainesville, FL 32611, USA
ժҪ The effects of two different symmetric tilt grain boundaries (GBs), ��13[001](230) GB and ��17[001](140) GB, on displacement cascade processes in tungsten were investigated using molecular dynamics simulations. By quantifying the number of interstitials and vacancies surviving after irradiation with the kinetic energy of primary knock-on atom energies of 1, 3 and 5 keV, respectively, in these simulations, it is found that the GBs have dual nature for radiation-induced defects: They absorb interstitials while leaving more vacancies to survive in the grains. The net effect is that the number of total surviving defects in the GB system is not always less than that in the single crystal. These defect behaviors are understood by quantitatively analyzing the recovery fraction of irradiation-induced defects, the time to reach steady state and the mobility of vacancies and interstitials. It is also found that the ��17 GB is a more effective sink of radiation-induced point defects than the ��13 GB. One of the main reasons is that the ��17 GB has a higher GB energy.
Abstract��The effects of two different symmetric tilt grain boundaries (GBs), ��13[001](230) GB and ��17[001](140) GB, on displacement cascade processes in tungsten were investigated using molecular dynamics simulations. By quantifying the number of interstitials and vacancies surviving after irradiation with the kinetic energy of primary knock-on atom energies of 1, 3 and 5 keV, respectively, in these simulations, it is found that the GBs have dual nature for radiation-induced defects: They absorb interstitials while leaving more vacancies to survive in the grains. The net effect is that the number of total surviving defects in the GB system is not always less than that in the single crystal. These defect behaviors are understood by quantitatively analyzing the recovery fraction of irradiation-induced defects, the time to reach steady state and the mobility of vacancies and interstitials. It is also found that the ��17 GB is a more effective sink of radiation-induced point defects than the ��13 GB. One of the main reasons is that the ��17 GB has a higher GB energy.
Hong Li �� Yuan Qin �� Wei Cui �� Man Yao �� Xu-dong Wang �� Hai-xuan Xu �� Simon R. Phillpot. Effects of grain boundaries on irradiation-induced defects in tungsten by molecular dynamics simulations[J].Journal of Iron and Steel Research International, 2018, 25(2): 200-206.
Hong Li �� Yuan Qin �� Wei Cui �� Man Yao �� Xu-dong Wang �� Hai-xuan Xu �� Simon R. Phillpot. Effects of grain boundaries on irradiation-induced defects in tungsten by molecular dynamics simulations. , 2018, 25(2): 200-206.
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2018, Vol. 25 
