论文标题
氮化硼的无定形硼:从头开始研究其振动特性
Amorphous Boron Nitride: Ab initio Study of its vibrational properties
论文作者
论文摘要
硝酸硼(BN)是一种结构通用的绝缘子,因为它可以在具有有趣的机械和电性能的几种晶体结构中找到,从而使该材料对技术应用有吸引力。寻求提高其特征,一些组的实验和模拟研究已由某些组进行,重点是电和结构特性,压力诱导的相变和氢化的A-BN。在这项工作中,在216-ATOM SuperCell上使用Ab Initibula Dynamics对两个无定形结构进行了计算生成和研究,并具有两个不同的密度,2.04和2.80 g CM $^{ - 3} $。我们遵循了我们的低水平方法,因为事实证明,它可以为无序材料及其特性提供良好的结构。报告了两个样品的拓扑,状态的振动密度和一些热力学特性,并与现有实验进行了比较。还重新审视了一些计算结果。
Boron nitride (BN) is a structurally versatile insulator since it can be found in several crystalline structures with interesting mechanical and electrical properties, making this material attractive for technological applications. Seeking to improve its features, experimental and simulational studies for the amorphous phase (a-BN) have been carried out by some groups, focusing on the electrical and structural properties, pressure-induced phase transformations, and hydrogenated a-BN. In this work two amorphous structures are computationally generated and studied using ab initio Molecular Dynamics on a 216-atom supercell with two different densities, 2.04 and 2.80 g cm$^{-3}$. Our undermelt-quench approach is followed, since it has proven to give good structures for disordered materials and their properties. The topology, the vibrational density of states and some thermodynamic properties of the two samples are reported and compared with existing experiment. Some computational results are also revisited.