The micro-wear mechanism of diamond during diamond tool fly-cutting KDP (KH2PO4) from first principle calculations

被引：0
作者：
Dan Hong
Wei Zeng
Ning Yang
Bin Tang
Qi-Jun Liu
机构：
[1] Southwest Jiaotong University,Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, School of Physical Science and Technology
[2] Chengdu University of Traditional Chinese Medicine,Teaching and Research Group of Chemistry, College of Medical Technology
[3] China Academy of Engineering Physics,Institute of Machinery Manufacturing Technology
[4] Northwestern Polytechnical University,State Key Laboratory of Solidification Processing
来源：
Journal of Molecular Modeling | 2020年 / 26卷
关键词：
First principle calculations; Stress; Populations; Wear mechanism; KDP;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
First principle calculations were used to study micro-wear mechanism of diamond when diamond fly-cutting was performed on KDP (KH2PO4). Since the (001) surface of KDP is the relatively stable surface by analyzing the chemical bonds and surface energies, we choose the (001) surface of KDP to build the KDP/C interfaced models and KDP/C co-crystal model. According to the populations of interaction models, we can find that the preferential reaction between C and O/P atoms lead to the wear of tool.
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