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Title: The electronic structure, mechanical and thermodynamic properties of Mo{sub 2}XB{sub 2} and MoX{sub 2}B{sub 4} (X = Fe, Co, Ni) ternary borides

The mechanical properties, electronic structure and thermodynamic properties of the Mo{sub 2}XB{sub 2} and MoX{sub 2}B{sub 4} (X = Fe, Co, Ni) ternary borides were calculated by first-principles methods. The elastic constants show that these ternary borides are mechanically stable. Formation enthalpy of Mo{sub 2}XB{sub 2} and MoX{sub 2}B{sub 4} (X = Fe, Co, Ni) ternary borides are at the range of −118.09 kJ/mol to −40.14 kJ/mol. The electronic structures and chemical bonding characteristics are analyzed by the density of states. Mo{sub 2}FeB{sub 2} has the largest shear and Young's modulus because of its strong chemical bonding, and the values are 204.3 GPa and 500.3 GPa, respectively. MoCo{sub 2}B{sub 4} shows the lowest degree of anisotropy due to the lack of strong direction in the bonding. The Debye temperature of MoFe{sub 2}B{sub 4} is the largest among the six phases, which means that MoFe{sub 2}B{sub 4} possesses the best thermal conductivity. Enthalpy shows an approximately linear function of the temperature above 300 K. The entropy of these compounds increase rapidly when the temperature is below 450 K. The Gibbs free energy decreases with the increase in temperature. MoCo{sub 2}B{sub 4} has the lowest Gibbs free energy, which indicates the strongest formation ability in Mo{sub 2}XB{sub 2} and MoX{sub 2}B{sub 4}more » (X = Fe, Co, Ni) ternary borides.« less
Authors:
; ;  [1] ;  [1] ;  [2]
  1. Faculty of Material Science and Engineering, Kunming University of Science and Technology, Kunming 650093 (China)
  2. (United States)
Publication Date:
OSTI Identifier:
22494779
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 118; Journal Issue: 7; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ANISOTROPY; CHEMICAL BONDS; COBALT BORIDES; DEBYE TEMPERATURE; DENSITY OF STATES; ELECTRONIC STRUCTURE; ENTROPY; FORMATION HEAT; FREE ENTHALPY; IRON BORIDES; NICKEL BORIDES; PRESSURE RANGE GIGA PA; SHEAR; THERMAL CONDUCTIVITY; YOUNG MODULUS