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Free-surface effect on displacement cascades in BCC W: molecular dynamics study
Nuclear Fusion ( IF 3.3 ) Pub Date : 2020-09-27 , DOI: 10.1088/1741-4326/abb038 Hyung Gyu Lee 1 , SangHyuk Yoo 1 , Byeongchan Lee 2 , Keonwook Kang 1
Nuclear Fusion ( IF 3.3 ) Pub Date : 2020-09-27 , DOI: 10.1088/1741-4326/abb038 Hyung Gyu Lee 1 , SangHyuk Yoo 1 , Byeongchan Lee 2 , Keonwook Kang 1
Affiliation
We investigated the free-surface effect on displacement cascades in bcc tungsten using molecular dynamics simulations. Primary knock-on atom (PKA) is projected at different initial depths with two different projectile directions, inward and outward, to the surface. Compared to the bulk system, a simulation system with free surface contains increased number of remaining point defects and clustered defects at equilibrium. This pronounced defect production near the free surface is caused by the suppression of defect recombination events. The interstitials energetically favor the formation of adatoms at the free surface, and the nonsymmetric feature of interstitial mobility is responsible for active vacancy clustering at the sub-surface. The free surface effect extends to 8 and 4 nm in depth when the PKA projectile direction is outward and inward, respectively, with PKA energy of 30 keV at 400 K. Beyond this characteristic depth, the defect population and clustered fraction become s...
中文翻译:
自由表面对BCC W置换级联反应的影响:分子动力学研究
我们使用分子动力学模拟研究了bcc钨中位移级联的自由表面效应。主撞击原子(PKA)以不同的初始深度向内和向外向表面投射两个不同的弹丸方向。与本体系统相比,具有自由表面的模拟系统包含更多的剩余点缺陷和处于平衡状态的聚集缺陷。自由表面附近明显的缺陷产生是由于缺陷重组事件的抑制所致。间隙在能量上有利于在自由表面形成原子,间隙活动性的非对称特征是造成表面下空位聚集的原因。当PKA弹丸方向向外和向内时,自由表面效应的深度扩展到8和4 nm,
更新日期:2020-09-28
中文翻译:
自由表面对BCC W置换级联反应的影响:分子动力学研究
我们使用分子动力学模拟研究了bcc钨中位移级联的自由表面效应。主撞击原子(PKA)以不同的初始深度向内和向外向表面投射两个不同的弹丸方向。与本体系统相比,具有自由表面的模拟系统包含更多的剩余点缺陷和处于平衡状态的聚集缺陷。自由表面附近明显的缺陷产生是由于缺陷重组事件的抑制所致。间隙在能量上有利于在自由表面形成原子,间隙活动性的非对称特征是造成表面下空位聚集的原因。当PKA弹丸方向向外和向内时,自由表面效应的深度扩展到8和4 nm,