Topological and site disorder in boron nitride networks.

IF 2.3 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Journal of Physics: Condensed Matter Pub Date : 2024-11-11 DOI:10.1088/1361-648X/ad882d
Angus Heafield, Mark Wilson
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Abstract

Amorphous boron nitride (a-BN) is modelled over a wide range of densities using a relatively simple potential model augmented with site charges. The local topology (defined, for example, through the total nearest-neighbour coordination number), appears near-constant across a wide range of densities and site charges. Furthermore,totalscattering andtotalpair distribution functions also show few changes as a function of either density or site charge. Variation of the site charges directly controls the level of site (rather than topological) disorder meaning that although total pair functions may be near-constant, the underlying partial contributions may be very different. Direct contact is made with both experiment and (more recent) density-functional theory-based modelling work.

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氮化硼网络中的拓扑和位点紊乱。
我们使用一个相对简单的电位模型,并辅以位点电荷,对无定形氮化硼(a-BN)进行了大密度建模。局部拓扑结构(例如,通过近邻总配位数确定)在很大的密度和位点电荷范围内近乎恒定。此外,总散射和总配对分布函数也很少随密度或位点电荷的变化而变化。位点电荷的变化直接控制着位点(而非拓扑)失调的程度,这意味着尽管总配对函数可能接近恒定,但其背后的部分贡献可能大相径庭。本论文直接联系了实验和(最新的)基于密度泛函理论的建模工作。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Journal of Physics: Condensed Matter
Journal of Physics: Condensed Matter 物理-物理:凝聚态物理
CiteScore
5.30
自引率
7.40%
发文量
1288
审稿时长
2.1 months
期刊介绍: Journal of Physics: Condensed Matter covers the whole of condensed matter physics including soft condensed matter and nanostructures. Papers may report experimental, theoretical and simulation studies. Note that papers must contain fundamental condensed matter science: papers reporting methods of materials preparation or properties of materials without novel condensed matter content will not be accepted.
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