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DU XIAOMING1,*
In this study, structural, energetics and elastic prop erties of the MgxTi(1-x) (x=0.125, 0.25, 0.5, 0.75, 0.875) alloys were investigated by means of first principles calculations within the frame work of density functional theory. The obtained structural parameter s were in good agreement with the availabl e e xperimental values. A nd the structural stability was also studied from the energetic point of view. The five independent single crystal elastic constants were calculated, showing that the MgxTi(1-x) alloys were mechanically stable structure. Then the polyc rystalline elastic parameters such as bulk modulus B , Young’s modulus E , shear modulus G and Poisson’s ratio v for MgxTi(1-x) alloys were gained by the Voigt Reuss Hill(VRH) approximation. The ductility of MgxTi(1-x) alloys was also analyzed..
Mg-Ti alloy, First principles calculations, Crystal structure Elastic properties.
DU XIAOMING, First-principles calculations of structural and elastic properties of MgxTi(1-x) alloys, Optoelectronics and Advanced Materials - Rapid Communications, 8, 5-6, May-June 2014, pp.593-597 (2014).
Submitted at: Nov. 23, 2013
Accepted at: May 15, 2014
Optoelectronics and Advanced Materials - Rapid Communications
(2024): Impact Factor = 0.4 - Journal Citation Reports (Clarivate Analytics, 2025)
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