Traction curves for the decohesion of covalent crystals
Traction curves for the decohesion of covalent crystals
复制标题
共价晶体脱聚的牵引曲线
DOI：
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发表时间：
2017
期刊：
影响因子：
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通讯作者：
Anton Van der Ven
中科院分区：
文献类型：
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作者：
R. Enrique;Anton Van der Ven
本文用第一性原理研究了一类具有金刚石和氧化锌结构的共价晶体的能量-分离曲线。我们发现，有不同的材料，这是化学独立的，但具体的特定解理面的几何形状的曲线的普遍性。由于这些曲线并不严格遵循通用结合能关系（UBER），我们提出了一个衍生的扩展到这个关系，包括非线性力项。这种扩展形式的UBER允许一个灵活和实用的数学描述的消粘曲线，可应用于量化的内聚区模型。
We study, by first principles, the energy versus separation curves for the cleavage of a family of covalent crystals with the diamond and zincblende structure. We find that there is universality in the curves for different materials which is chemistry independent but specific to the geometry of the particular cleavage plane. Since these curves do not strictly follow the universal binding energy relationship (UBER), we present a derivation of an extension to this relationship that includes non-linear force terms. This extended form of UBER allows for a flexible and practical mathematical description of decohesion curves that can be applied to the quantification of cohesive zone models.