| 岩盐结构固体的硬度与化学键特征的关系 |
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| 引用本文： | 苏文辉,孟长功.岩盐结构固体的硬度与化学键特征的关系[J].高压物理学报,1994,8(4):241-247. |
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| 作者姓名： | 苏文辉 孟长功 |
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| 作者单位： | 吉林大学物理系，中国科学院金属研究所 |
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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。
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| 关 键 词： | 硬度 岩盐结构 键密度 DV-Xa |
| 收稿时间： | 1993-10-18; |
A NEW CRITERION OF HARDNESS FOR MATERIALS WITH ROCKSALT STRUCTURE |
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| LIU Xiao-Yang,SU Wen-Hui,MENG Chang-Gong,HU Zhuang-Qi.A NEW CRITERION OF HARDNESS FOR MATERIALS WITH ROCKSALT STRUCTURE[J].Chinese Journal of High Pressure Physics,1994,8(4):241-247. |
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| Authors: | LIU Xiao-Yang SU Wen-Hui MENG Chang-Gong HU Zhuang-Qi |
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| Institution: | 1. Department of Physics, Jilin University, Changchun 130023, China;2. Institute of Metal Research, Academia Sinica, Shenyang 110015, China |
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| Abstract: | A new criterion of hardness is proposed based on the analysis of the bonding infourteen rocksalt-structure solids with the aid of discrete variational X_a ( DV- X_a ) cluster calcula-tions.The concept of bond density is intreduced to measure the hardness of materials,And thereis a good linear relation between bond density and Mohs hardnetsa.As the calculation does not in-volve any empirical parameters , it can be conveniently applied to some complicated systems,forexample ,alloys and intermetallic compounds. |
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| Keywords: | hardness rocksalt structure bond density DV- X_a |
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