Elastic properties of amorphous boron suboxide based solids studied using ab initio molecular dynamics
Elastic properties of amorphous boron suboxide based solids studied using ab initio molecular dynamics
复制标题
使用从头算分子动力学研究无定形低氧化硼基固体的弹性性能
DOI：
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发表时间：
2008
期刊：
影响因子：
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通讯作者：
J. Schneider
中科院分区：
文献类型：
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作者：
D. Music;J. Schneider
用从头算分子动力学方法研究了非晶态B6O基固体的化学组成、结构、化学键与弹性性能之间的关系。这些固体的化学成分不同，但弹性数据似乎是密度的函数。这与之前的实验观察结果一致。当密度从1.6 4增加到2.38g cm−3时，弹性模量值从74 GPA增加到2 5 3 GPa.这可以通过分析这些化合物的结合能和化学键来理解。在所研究的弹性模数范围内，结合能从−7.051 eV/原子降低到−7.584 eV/原子。根据电子密度分布、Mulliken分析和径向分布函数，认为二十面体成键是主要的成键类型。C和N促进了二十面体的交联，从而提高了密度，而H通过形成OH基团阻碍了交联。二十面体成键的存在与密度无关。
We have studied the correlation between chemical composition, structure, chemical bonding and elastic properties of amorphous B6O based solids using ab initio molecular dynamics. These solids are of different chemical compositions, but the elasticity data appear to be a function of density. This is in agreement with previous experimental observations. As the density increases from 1.64 to 2.38 g cm−3, the elastic modulus increases from 74 to 253 GPa. This may be understood by analyzing the cohesive energy and the chemical bonding of these compounds. The cohesive energy decreases from −7.051 to −7.584 eV/atom in the elastic modulus range studied. On the basis of the electron density distributions, Mulliken analysis and radial distribution functions, icosahedral bonding is the dominating bonding type. C and N promote cross-linking of icosahedra and thus increase the density, while H hinders the cross-linking by forming OH groups. The presence of icosahedral bonding is independent of the density.