Evaluation of tungsten interatomic potentials for radiation damage simulations

作     者：Li‑Xia Liu Xiao‑Chun Li Yang‑Chun Chen Wang‑Yu Hu Guang‑Nan Luo Fei Gao Hui‑Qiu Deng Li-Xia Liu;Xiao-Chun Li;Yang-Chun Chen;Wang-Yu Hu;Guang-Nan Luo;Fei Gao;Hui-Qiu Deng

作者机构：College of Materials Science and EngineeringHunan UniversityChangsha 410082China Institute of Plasma PhysicsChinese Academy of SciencesHefei 230031China School of Physics and ElectronicsHunan UniversityChangsha 410082China Department of Nuclear Engineering and Radiological SciencesUniversity of MichiganAnn ArborMI 48109USA 

出 版 物：《Tungsten》 (钨科技（英文）)

年 卷 期：2020年第2卷第1期

页      面：3-14页

核心收录：

学科分类：07[理学] 08[工学] 0827[工学-核科学与技术] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 070202[理学-粒子物理与原子核物理] 0702[理学-物理学] 

基　　金：This work was financially supported by the National MCF Energy R&D Program of China(Grant No.2018YFE0308101) the National Key R&D Program of China(Grant No.2018YFB0704002) the National Natural Science Foundation of China(Grant Nos.51771073,11975260) 

主　　题：Interatomic potential Tungsten Radiation defect Molecular dynamics 

摘      要：The structure and properties of materials under neutron irradiation are an important basis in future fusion *** the absence of fusion neutron sources for irradiation experiments,it is increasingly important and urgent to carry out neutron irradiation simulations on fusion reactor materials and then establish complete databases of defect properties and collisional cascades,where the first and foremost step is to select suitable interatomic potentials for atomistic-level *** this work,six typic interatomic potentials for tungsten(W)are evaluated and reviewed systematically for radiation damage *** relative lattice stability and elastic constants of bulk W are considered first with those potentials;then,the properties of point defects and defect clusters at interstitial sites and vacancies are obtained by molecular statics/dynam-ics *** formation energies of interstitial/vacancy clusters,1/2anddislocation loops in W and the threshold displacement energies along different directions are also *** addition,the extended defects are further investigated,such as free surfaces and the energy profiles of 1/2{110}and 1/2{112}stacking *** current results provide a reference for selecting W potentials to simulate the radiation damage.