Principal physical parameters characterizing the interactions between irradiation-induced point defects and several tilt symmetric grain boundaries in Fe, Mo and W
Principal physical parameters characterizing the interactions between irradiation-induced point defects and several tilt symmetric grain boundaries in Fe, Mo and W
复制标题
表征辐照引起的点缺陷与 Fe、Mo 和 W 中几个倾斜对称晶界之间相互作用的主要物理参数
DOI：
10.1016/j.jnucmat.2013.09.046
复制
发表时间：
2014
影响因子：
3.1
通讯作者：
Zhiguang Wang
中科院分区：
文献类型：
--
作者：
Xiangyan Li;Wei Liu;Yichun Xu;C.S. Liu;Q.F. Fang;B.C. Pan;Jun-Ling Chen;G.-N. Luo;Zhiguang Wang
用分子静力学方法研究了铁、钼和钨中空位和间隙与晶界结合的主要物理参数，以及它们在晶界附近的湮没。平均而言，结合能与GB能有很强的相关性，当以体缺陷形成能衡量时，结合能有一个一般的水平。缺陷扩散在国标附近得到加强。空位的扩散势垒随着接近晶界而逐渐减小。对于间隙原子，在晶界附近有几层间隙原子的吸收是自发的，而在这些层之外，间隙原子的吸收与取向有关。对于间隙丰富的Gb，接近Gb的空位可以在低势垒下被湮没，而不受系统的影响。国标的影响范围从国标限制在1.0-2.0纳米。我们得到的主要物理参数可以用于建立缺陷产生、传输和归宿的主框架，从而评估纳米/多晶材料的损伤率。
Using molecular-statics, we investigate principal physical parameters characterizing the binding of vacancies and interstitials with grain boundaries (GBs), and their annihilation near GBs in iron, molybdenum and tungsten. Binding energies strongly correlate with GB energies averagely and have a general level when scaled by the bulk defect formation energy. Defect diffusion is enhanced near the GB. The diffusion barrier of the vacancy gradually decreases as it approaches to the GB. For interstitials, there exist several layers near the GB in which the absorption of interstitials is spontaneous and out of which orientation-dependent. For the interstitial-rich GB, the vacancy near the GB can be annihilated at a low barrier, independent of the system. The GB influence range is limited of 1.0–2.0 nm from the GB. Our obtained principal physical parameters may be applied to build the master framework for defects’ generation, transport and fate and thus to evaluate the damage rate in nano/poly-crystalline materials.
登录
查看更多内容
影响因子：
8.6
作者：
Samaras, M;Derlet, PM;Victoria, M
通讯作者：
Victoria, M
影响因子：
3.7
作者：
Derlet, P. M.;Nguyen-Manh, D.;Dudarev, S. L.
通讯作者：
Dudarev, S. L.
影响因子：
3.5
作者：
N. Park;P. Cha;Yu-Chan Kim;H. Seok;Seunghee Han;Seung-Cheol Lee;Seungyon Cho;Hye-Yun Jung
通讯作者：
N. Park;P. Cha;Yu-Chan Kim;H. Seok;Seunghee Han;Seung-Cheol Lee;Seungyon Cho;Hye-Yun Jung
影响因子：
3.1
作者：
J. Condon;T. Schober
通讯作者：
J. Condon;T. Schober
影响因子：
64.8
作者：
de la Rubia, TD;Zbib, HM;Caturla, MJ
通讯作者：
Caturla, MJ