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Stability, electronic structures, and mechanical properties of Fe-Mn-Al system from first-principles calculations |
Ya-Hui Liu(刘亚会), Xiao-Yu Chong(种晓宇), Ye-Hua Jiang(蒋业华), Jing Feng(冯晶) |
Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, China |
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Abstract The stability, electronic structures, and mechanical properties of the Fe-Mn-Al system were determined by first-principles calculations. The formation enthalpy and cohesive energy of these Fe-Mn-Al alloys are negative and show that the alloys are thermodynamically stable. Fe3Al, with the lowest formation enthalpy, is the most stable compound in the Fe-Mn-Al system. The partial density of states, total density of states, and electron density distribution maps of the Fe-Mn-Al alloys were analyzed. The bonding characteristics of these Fe-Mn-Al alloys are mainly combinations of covalent bonding and metallic bonds. The stress-strain method and Voigt-Reuss-Hill approximation were used to calculate the elastic constants and moduli, respectively. Fe2.5Mn0.5Al has the highest bulk modulus, 234.5 GPa. Fe1.5Mn1.5Al has the highest shear modulus and Young's modulus, with values of 98.8 GPa and 259.2 GPa, respectively. These Fe-Mn-Al alloys display disparate anisotropies due to the calculated different shape of the three-dimensional curved surface of the Young's modulus and anisotropic index. Moreover, the anisotropic sound velocities and Debye temperatures of these Fe-Mn-Al alloys were explored.
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Received: 08 September 2016
Revised: 21 December 2016
Accepted manuscript online:
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PACS:
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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71.23.-k
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(Electronic structure of disordered solids)
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62.20.-x
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(Mechanical properties of solids)
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75.30.Gw
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(Magnetic anisotropy)
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Fund: Project supported by the National Natural Science Foundation of China (Grant No. 51261013). |
Corresponding Authors:
Ye-Hua Jiang
E-mail: jiangyehua@kmust.edu.cn
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Cite this article:
Ya-Hui Liu(刘亚会), Xiao-Yu Chong(种晓宇), Ye-Hua Jiang(蒋业华), Jing Feng(冯晶) Stability, electronic structures, and mechanical properties of Fe-Mn-Al system from first-principles calculations 2017 Chin. Phys. B 26 037102
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