Mechanical properties and electronic structures of Fe-Al intermetallic

• DOI: 10.1016/j.physb.2016.10.032
• Publication Date: 2016-10-24T15:33:24Z
• Authors: YaHui Liu; XiaoYu Chong; YeHua Jiang; Rong Zhou; Jing Feng
• Keywords: 0103 physical sciences; 02 engineering and technology; 0210 nano-technology; 01 natural sciences; 7. Clean energy

Abstract Using the first-principles calculations, the elastic properties, anisotropy properties, electronic structures, Debye temperature and stability of Fe-Al (Fe 3 Al, FeAl, FeAl 2 , Fe 2 Al 5 and FeAl 3 ) binary compounds were calculated. The formation enthalpy and cohesive energy of these Fe-Al compounds are negative, and show they are thermodynamically stable structures. Fe 2 Al 5 has the lowest formation enthalpy, which shows the Fe 2 Al 5 is the most stable of Fe-Al binary compounds. These Fe-Al compounds display disparate anisotropy due to the calculated different shape of the 3D curved surface of the Young’s modulus and anisotropic index. Fe 3 Al has the biggest bulk modulus with the value 233.2 GPa. FeAl has the biggest Yong’s modulus and shear modulus with the value 296.2 GPa and 119.8 GPa, respectively. The partial density of states, total density of states and electron density distribution maps of the binary Fe-Al binary compounds are analyzed. The bonding characteristics of these Fe-Al binary compounds are mainly combination by covalent bond and metallic bonds. Meanwhile, also exist anti-bond effect. Moreover, the Debye temperatures and sound velocity of these Fe-Al compounds are explored.