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摘要: 采用离散变分Xa（DV-Xa）原子簇法，研究了十四种具有岩盐结构的固体中组成原子间的化学键特征，进而使微观的定量参数与固体的硬度相关联，初步实现了在电子结构水平上定量地描述固体的硬度。由于这些微观参数来自于对原子簇的量子化学计算，而不同于过去经验公式中通过经验给出经验参数，所以该方法具有更大的准确性与合理性。Abstract: A new criterion of hardness is proposed based on the analysis of the bonding in fourteen rocksalt-structure solids with the aid of discrete variational Xa (DV-Xa) cluster calculations. The concept of bond density is introduced to measure the hardness of materials. And there is a good linear relation between bond density and Mohs hardness. As the calculation does not involve any empirical parameters, it can be conveniently applied to some complicated systems, for example, alloys and intermetallic compounds.
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Key words:
- hardness /
- rocksalt structure /
- bond density /
- DV-Xa
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