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在化网络中的拓和位点障碍

Angus Heafield¹, Mark Wilson¹

¹Department of Chemistry, Physical and Theoretical Chemistry Laboratory, University of Oxford, South Parks Road, Oxford OX1 3QZ, United Kingdom.

Journal of physics. Condensed matter : an Institute of Physics journal

|October 17, 2024

概括

本研究使用潜在模型模型模拟无形化 (a-BN). 结果显示,局部拓在密度上是恒定的,但位点电荷改变了混乱.

科学领域:

材料科学材料科学材料科学
计算材料科学科学计算材料科学
无形材料是无形的材料.

背景情况:

无形化 (a-BN) 具有与各种技术应用相关的独特特性.
了解a-BN在不同条件下的结构特征对于材料设计至关重要.
之前的研究已经探索了a-BN,但对密度范围内的拓和位点障碍的详细分析仍在进行中.

研究的目的:

使用潜在模型,在广泛的密度范围内模拟无形化 (a-BN).
调查密度和位置费用对a-BN局部拓和混乱的影响.
将模拟结果与实验数据和基于密度功能理论 (DFT) 的建模进行比较.

主要方法:

利用一个潜在的模型,加上现场收费来模拟a-BN.
分析了局部拓,包括最近邻居协调号码.
检查了总散射和对分布函数.
研究了不同密度和场地费用对结构性质的影响.

主要成果:

局部拓,如最近邻近协调,在广泛的密度和地点收费范围内几乎保持不变.
总散射和总对分布函数显示最小的变化与密度或现场电荷的变化.
站点收费的变化直接控制站点障碍,导致基本部分贡献的显著差异,尽管总对函数几乎是恒定的.

结论:

凸显了无形化 (a-BN) 的结构稳定性,局部拓在密度变化中是强大的.
现场收费被确定为调整现场混乱水平的关键参数,独立于拓变化.
这些发现为无形化的实验和理论研究提供了宝贵的见解.

关键词:

无形的化酸.分子动力学分子动力学配对分配函数的配对分布函数现场障碍现场障碍现场障碍

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