Development of a bond-order type interatomic potential for Si–B systems
Development of a bond-order type interatomic potential for Si–B systems
复制标题
DOI：
10.1088/0965-0393/14/5/s04
复制
发表时间：
2006-07
影响因子：
1.8
通讯作者：
T. Kumagai;S. Hara;S. Izumi;S. Sakai
中科院分区：
文献类型：
--
作者：
T. Kumagai;S. Hara;S. Izumi;S. Sakai
本文提出了一种Si-B系统的键序型原子间相互作用势。我们采用了Tersoff提出的键级型势函数。Si-B晶体的性质，涉及广泛的局部原子环境被用于拟合。还拟合了被认为在B扩散或Si-B簇集期间出现的各种原子结构的形成能。采用遗传算法来寻找最优参数。由此产生的电位再现以及Si间隙辅助扩散的B以及用于拟合的物理性质。
A bond-order type interatomic potential for Si–B systems is developed. We employed the bond-order type potential function proposed by Tersoff. Properties of Si–B crystals which involve a wide range of local atomic environments are used for fitting. The formation energies of various atomic structures that are thought to appear during B diffusion or Si–B clustering are also fitted. A genetic algorithm is used to find the optimized parameters. The resulting potential reproduced well the Si-interstitial-assisted diffusion of B as well as the physical properties used for fitting.