期刊
JOURNAL OF ALLOYS AND COMPOUNDS
卷 805, 期 -, 页码 1090-1095出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jallcom.2019.07.090
关键词
Substitutional impurity; Toughening; Atomic reconfiguration; First-principles calculations
资金
- Fundamental Research Funds for the Central Universities [2018CDYJSY0055]
- National Postdoctoral Program for Innovative Talents [BX20190039]
- National Natural Science Foundation of China [11332013,11802045, 11802047]
- Postdoctoral Program for Innovative Talents of Chongqing [CQBX201804]
- China Postdoctoral Science Foundation [2018M631058]
As the hardest materials, natural and synthetic diamonds have been widely used in industrial production, but the inherent brittleness may strongly restrict their applications. In this work, aiming at the enhancement of the ductility of diamond, the effects of substitutional doping boron (B) or nitrogen (N) on the mechanical properties of diamond were systematically investigated using first-principles calculations. It was found that doping B or N could substantially induce partial slip that leads to atomic reconfiguration at the defect region of diamond, which results in an increase of ductility while retains the high strength of diamond. The results may help us to gain an insight into the enhancement of the mechanical properties of the material by doping substitutional impurities at atomic scale. (C) 2019 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据