Using newly developed particle swarm optimization algorithm on crystal structural prediction, we first predicted that MoB2 undergoes a phase transition from the low-pressure rhombohedral phase to a tetragonal α-ThSi2-type phase with a volume drop of 4.01% when the applied pressure is 68 GPa. Phonon calculations suggest the α-ThSi2-type phase can be quenchable to ambient pressure. Then, Young’s modulus E and shear modulus G as a function of crystal orientation for the α-ThSi2-MoB2 have been systematically investigated. Further mechanical properties demonstrated that α-ThSi2-MoB2 possesses large bulk modulus of 322.3 GPa and high Vickers hardness of 32.1 GPa, exceeding the hardness of α-SiO2 (30.6 GPa) and β-Si3N4 (30.3 GPa). The excellent mechanical properties are attributed to the three-dimensional networks linked by strong covalent B-B bonding and Mo-B covalent bonds in MoB12 polyhedrons.
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1 July 2012
Research Article|
July 10 2012
Pressure-induced phase transition and mechanical properties of molybdenum diboride: First principles calculations
Meiguang Zhang;
Meiguang Zhang
a)
1Department of Physics and Information Technology,
BaoJi University of Arts and Sciences
, Baoji 721016, People’s Republic of China
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Haiyan Yan;
Haiyan Yan
2Shaanxi Key Laboratory for Phytochemistry, Department of Chemistry and Chemical Engineering,
Baoji University of Arts and Sciences
, Baoji 721013, People’s Republic of China
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Qun Wei;
Qun Wei
3School of Science,
Xidian University
, Xi’an 710071, People’s Republic of China
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Hui Wang
Hui Wang
a)
4National Laboratory of Superhard Materials,
Jilin University
, Changchun 130012, People’s Republic of China
5
Key Laboratory of Rare Earth Chemistry and Physics, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences
, Changchun 130022, People’s Republic of China
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a)
Authors to whom correspondence should be addressed. Electronic addresses: [email protected] and [email protected].
J. Appl. Phys. 112, 013522 (2012)
Article history
Received:
April 03 2012
Accepted:
June 05 2012
Citation
Meiguang Zhang, Haiyan Yan, Qun Wei, Hui Wang; Pressure-induced phase transition and mechanical properties of molybdenum diboride: First principles calculations. J. Appl. Phys. 1 July 2012; 112 (1): 013522. https://doi.org/10.1063/1.4733954
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