...
首页> 外文期刊>Data in Brief >A concise methodology for the estimation of elemental concentration effects on mesoscale cohesion of non-ferrous covalent glasses: The case of Se(80?x)Ge(20?x)In x=0,5,10,15
【24h】

A concise methodology for the estimation of elemental concentration effects on mesoscale cohesion of non-ferrous covalent glasses: The case of Se(80?x)Ge(20?x)In x=0,5,10,15

机译:一种估算元素浓度对有色共价玻璃中尺度内聚力影响的简洁方法:Se (80? x Ge (20吗? x In x = 0,5,10,15

获取原文
           

摘要

The link between the electronic state and the mesoscale of covalent glasses is not settled. A functional means of addressing the mesoscale is via generalizing glass properties (e.g. such as cohesion) on the basis of atomic clusters. Derivation of the most representative such cluster formations is not streamlined, however. Here, numerical pair correlation and ab initio energetic datasets are presented for the case of amorphous Selenium-rich covalent glasses, which were obtained via a new, concise methodology, relating mesoscopic cohesion to local atomic order and to the system?s electronic structure. The methodology consisted of selecting clusters on the basis of the variation of atomic environment statistics of total coordination, partial coordination by the matrix element and cluster number density along the radial direction of a Reverse Monte Carlo supercell, the latter attained by fitting total scattering data.
机译:电子状态与共价玻璃的介观尺度之间的联系尚未建立。解决中尺度的功能性手段是通过基于原子团簇概括玻璃性质(例如,内聚力)。但是,没有简化最有代表性的此类团簇形成的推导。在这里,给出了非晶态富硒共价玻璃情况下的数值对相关性和从头算起的能量数据集,这是通过一种新的简洁方法获得的,该方法将介观内聚力与局部原子序和系统的电子结构相关联。该方法包括根据总协调的原子环境统计数据的变化,通过矩阵元素的部分协调以及反向蒙特卡洛超级电池沿径向的簇数密度选择簇,后者通过拟合总散射数据而获得。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱:kefu@zhangqiaokeyan.com

京公网安备:11010802029741号 ICP备案号:京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有
  • 客服微信

  • 服务号