Analytical interatomic potential for modeling nonequilibrium processes in the W-C-H system -: art. no. 123520
Analytical interatomic potential for modeling nonequilibrium processes in the W-C-H system -: art. no. 123520
复制标题
DOI：
10.1063/1.2149492
复制
发表时间：
2005-12-15
影响因子：
3.2
通讯作者：
Albe, K
中科院分区：
文献类型：
--
作者：
Juslin, N;Erhart, P;Albe, K
基于键序格式建立了三元体系W-C-H的反应原子间势。该模型将Brenner的碳氢化合物势与W-W、W-C和W-H相互作用的参数集结合起来，并根据具有不同局部原子配位（包括碳化钨、W-H分子以及溶解在w中的H）的参考结构的材料特性进行调整。势在各种情况下进行了测试，如表面、缺陷和熔化性能，这些都是拟合中没有考虑到的。拟应用的领域是氢和碳氢化合物与钨的相互作用的模拟，这在聚变反应堆等离子体壁相互作用中起着至关重要的作用。此外，本研究表明，依赖于角的键序格式可以推广到第二近邻相互作用，这与体心立方金属有关。此外，它还为金属碳化物的建模提供了一种可能的通用途径。(c)美国物理学会。
A reactive interatomic potential based on an analytical bond-order scheme is developed for the ternary system W-C-H. The model combines Brenner's hydrocarbon potential with parameter sets for W-W, W-C, and W-H interactions and is adjusted to materials properties of reference structures with different local atomic coordinations including tungsten carbide, W-H molecules, as well as H dissolved in bulk W. The potential has been tested in various scenarios, such as surface, defect, and melting properties, none of which were considered in the fitting. The intended area of application is simulations of hydrogen and hydrocarbon interactions with tungsten, which have a crucial role in fusion reactor plasma-wall interactions. Furthermore, this study shows that the angular-dependent bond-order scheme can be extended to second nearest-neighbor interactions, which are relevant in body-centered-cubic metals. Moreover, it provides a possibly general route for modeling metal carbides. (c) American Institute of Physics.