TY - JOUR
T1 - Toughening and maintaining strength of diamond with substitutional doping boron and nitrogen
AU - Yang, Bo
AU - Peng, Xianghe
AU - Huang, Cheng
AU - Zhao, Yinbo
AU - Chen, Xiang
AU - Zhang, Gang
AU - Fu, Tao
N1 - Funding Information:
The authors gratefully acknowledge the financial supports from the Fundamental Research Funds for the Central Universities (grant no. 2018CDYJSY0055 ), National Postdoctoral Program for Innovative Talents (Grant No. BX20190039 ), National Natural Science Foundation of China (grant no. 11332013 , 11802045 , and 11802047 ), the Postdoctoral Program for Innovative Talents of Chongqing (grant no. CQBX201804 ), and the China Postdoctoral Science Foundation funded project (grant no. 2018M631058 ).
Publisher Copyright:
© 2019 Elsevier B.V.
PY - 2019/10/15
Y1 - 2019/10/15
N2 - 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.
AB - 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.
KW - Atomic reconfiguration
KW - First-principles calculations
KW - Substitutional impurity
KW - Toughening
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U2 - 10.1016/j.jallcom.2019.07.090
DO - 10.1016/j.jallcom.2019.07.090
M3 - Article
AN - SCOPUS:85069577501
VL - 805
SP - 1090
EP - 1095
JO - Journal of Alloys and Compounds
JF - Journal of Alloys and Compounds
SN - 0925-8388
ER -