Stability, electronic structures, and mechanical properties of Fe-Mn-Al system from first-principles calculations

doi:10.1088/1674-1056/26/3/037102

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. Fe_2.5Mn_0.5Al has the highest bulk modulus, 234.5 GPa. Fe_1.5Mn_1.5Al 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.

Keywords: density functional theory electronic structures mechanical properties anisotropy

Received: 08 September 2016
Revised: 21 December 2016
Accepted manuscript online:

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	71.23.-k	(Electronic structure of disordered solids)
	62.20.-x	(Mechanical properties of solids)
	75.30.Gw	(Magnetic anisotropy)

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

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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Stability, electronic structures, and mechanical properties of Fe-Mn-Al system from first-principles calculations

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