钨中位错构型及氢对其影响专题讲座.pptx

Hydrogen-induced change in core structures of edge andscrew dislocations in tungsten;Fusion Circumstances: H + High Pressure Failure: Crack ( with H )，etc Dislocation + H;1 Yang L, Gao F, Kurtz R J, et al. Atomistic simulations of helium clustering and grain boundary reconstruction in alpha-iron[J]. Acta Materialia, 2015:275–286 2 Ferreira P J, Robertson I M, Birnbaum H K. Hydrogen effects on the interaction between dislocations[J]. Acta materialia, 1998, 46(5): 1749-1757..; How to solve this problem before: ab-initio method: size of model molecular dynamics: potential;Methods;Methods;Methods;Methods;Model ;Screw dislocation;QM/MM Symmetric core ;Edge dislocation;0.12 0.10 0.08 0.06 0.04 0.02 0.00;WCH-tersoff predicted edge dislocation → right or not? Stacking fault energy → split or not？;Hydrogen atom tetrahedral interstice;;Different methods;Three types of stacking faults;Summary;Next step;Thank you!