Article ID Journal Published Year Pages File Type
1560536 Computational Materials Science 2014 7 Pages PDF
Abstract
The stability, elasticity, hardness and electronic properties of Mn-C binary compounds are investigated by first principles calculations. The lattice parameters, cohesive energy and formation enthalpy of these compounds are calculated and discussed. Furthermore, the elastic constants are calculated by the stress-strain method and satisfy the Born-Huang's criterion. Meanwhile, the Voigt-Reuss-Hill approximation is applied to estimate the elastic moduli. Besides, the mechanical anisotropy of these compounds is studied by the anisotropic indexes and plotting 3D surface contour of Young's modulus. A semi-experience method is used to evaluate the hardness of these carbides. Moreover, the sound velocity and Debye temperatures of Mn-C compounds are also discussed.
Related Topics
Physical Sciences and Engineering Engineering Computational Mechanics
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