Study of amorphous boron carbide (a-BxC) materials using Molecular Dynamics (MD) and Hybrid Reverse Monte Carlo (HRMC)
Study of amorphous boron carbide (a-BxC) materials using Molecular Dynamics (MD) and Hybrid Reverse Monte Carlo (HRMC)
复制标题
DOI：
10.1016/j.jnoncrysol.2019.119783
复制
发表时间：
2020-02
影响因子：
3.5
通讯作者：
Rajan Khadka;Nirmal Baishnab;G. Opletal;R. Sakidja
中科院分区：
文献类型：
--
作者：
Rajan Khadka;Nirmal Baishnab;G. Opletal;R. Sakidja
本文采用分子动力学方法，采用Stillinger-Weber势和ReaxFF势对非晶碳化硼（a-BxC）模型进行了计算研究。通过与其他实验模型和从头算模型的比较，发现a-BxC中存在由链（CCC，CBC）连接的二十面体（B12，B11 C）的随机排列.随后，混合反向蒙特卡罗（HRMC）方法被用来重建a-BxC结构。采用势能最小化方法对硼原子的SW势参数进行了优化，并将其应用于高分辨微扰中。从MD模拟建模的a-BxC被用作实验输入参数，如RDF，S（Q），配位环境（CO），键角分布（BAD）和键长（BL）的样本，以指导初始配置和模拟HRMC。HRMC和MD生成的模型之间的结构信息的准确协议被发现。
We present a computational study of amorphous boron carbide (a-BxC) models using Molecular Dynamics (MD) studied with Stillinger-Weber (SW) and ReaxFF potential. The atomic structure factor (S(Q)), radial distribution function (RDF) and bond lengths comparison with other experimental and ab initio models show that a random arrangement of icosahedra (B12, B11C) interconnected by chains (CCC, CBC) are present in a-BxC. Subsequently, Hybrid Reverse Monte Carlo (HRMC) method is used to reconstruct a-BxC structures. The existing SW potential parameters of Boron are optimized for the α-rhombohedral (Icosahedral B12) boron structure using potential energy minimization and incorporated into HRMC. The a-BxC modeled from MD simulation is used as a sample for experimental input parameters like RDF, S(Q), coordination environments (CO), bond angle distribution (BAD) and bond length (BL) to guide initial configuration and simulation in HRMC. An accurate agreement of structural information between HRMC and MD generated models was found.