https://hal.univ-lille.fr/hal-02276642Meng, ChaoChaoMengBUAA - Beihang UniversityWang, LifangLifangWangInstitute of Applied Physics and Computational Mathematics - IACM (Beijing, China)) - CAS - Chinese Academy of Sciences [Beijing]Xu, KeKeXuBUAA - Beihang UniversityHao, JiannanJiannanHaoBUAA - Beihang UniversityZhou, Hong-BoHong-BoZhouBUAA - Beihang UniversityShu, XiaolinXiaolinShuBUAA - Beihang UniversityJin, ShuoShuoJinBUAA - Beihang UniversityLiang, LinyunLinyunLiangBUAA - Beihang UniversityLu, Guang-HongGuang-HongLuBUAA - Beihang UniversityBecquart, CharlotteCharlotteBecquartUMET - Unité Matériaux et Transformations - UMR 8207 - INRA - Institut National de la Recherche Agronomique - ENSCL - Ecole Nationale Supérieure de Chimie de Lille - INC - Institut de Chimie du CNRS - Université de Lille - CNRS - Centre National de la Recherche ScientifiqueObject Kinetic Monte Carlo simulation of hydrogen clustering behaviour with vacancies in tungstenHAL CCSD2019OKMChydrogenvacancy clusterstungsten[PHYS.COND.CM-MS] Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci][CHIM.MATE] Chemical Sciences/Material chemistryUniversité de Lille, LillOA2019-09-03 09:01:562022-03-24 03:43:252019-09-03 09:31:16enJournal articleshttps://hal.univ-lille.fr/hal-02276642/document10.1016/j.jnucmat.2019.151768application/pdf1We apply the Object Kinetic Monte Carlo method to simulate the hydrogen (H) clustering behaviour with large vacancy (V) clusters in tungsten. The main advantage of this method is to consider the temperature effects, large V clusters, and long-time evolution. It is thus a very useful tool to study the microstructure evolution of defects in irradiated materials covering from the atomic scale to mesoscale. Simulation results show that the number of trapped H atoms by V and V clusters decreases with the increase of temperature. This is expected because the de-trapping ability of H atoms increases when the temperature is increased. With the correction of the zero-point-energy in calculating binding energies, the present results show that the number of H atoms trapped by monovacancy decreases for all studied temperatures. We also found that the trapping ability of V clusters for H decreases with the increase of the sizes of V clusters, independent on temperature. The H concentration can largely affect the clustering behaviour of HmVn. When the H saturation concentration is reached, the clustering behaviour of HmVn is mainly determined by the sizes of V clusters.