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Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
Published on: June 7, 2018
First-principles calculation of structural, mechanical, magnetic and thermodynamic properties for γ-M23C6 (M = Fe,
1Department of Materials Science and Engineering, College of Materials, Xiamen University, Xiamen 361005, People's Republic of China.
Abstract:
We report the results of our first-principles calculations of structural stability, mechanical, magnetic, and thermodynamic properties for γ-M(23)C(6) (M = Fe, Cr) compounds with each of the four metal Wyckoff sites being occupied in turn by Fe. The thermodynamic properties and the temperature dependence of the mechanical behavior of γ-M(23)C(6) compounds are investigated based on the quasi-harmonic Debye model. The results show that the thermodynamic properties of γ-M(23)C(6) (M = Fe, Cr) compounds are more dependent on the position of Fe atoms than the amount of Fe.
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