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First-Principles Study of a New Higher-Order MAX Phase of Ti5Al2C3
X.-K. Qian1,2,3, H.-Y. Wu2, H.-P. Zhu4, S.-H. Ma2, T. Jiang1
1 Zhejiang Super Lighting Electric Appliance Limited Company, Lishui 321403, PR China
2 School of Engineering and Design, Lishui University, Lishui 323000, PR China
3 School of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, PR China
4 School of Ecology, Lishui University, Lishui 323000, PR China
received June 15, 2015, received in revised form July 23, 2015, accepted August 23, 2015
Vol. 7, No. 1, Pages 47-52 DOI: 10.4416/JCST2015-00027
Abstract
The crystal structure of a new phase plays an important role in understanding its properties. The structure, elastic and electronic properties of Ti5Al2C3 are studied based on first-principles calculations. The simulated lattice parameter and internal coordinates are found to be in good agreement with the experimental values. It is shown that this new phase is mechanically stable. The elastic properties are estimated from the individual elastic constants with the help of Hill's approximation. The bulk modulus, shear modulus, Young's modulus, Poisson's ratio, theoretical density and Debye temperature of Ti5Al2C3 are calculated to be 147 GPa, 124 GPa, 290 GPa, 0.17, 4.12 g/cm3 and 759 K, respectively. The band structure and DOS reveal that Ti5Al2C3 is conductive. At the Fermi level (Ef), the energy band is contributed mainly by the Ti 3d state and secondarily by the Al 3p state. Ti-Al hybridizations are located just below the Ef and are weaker than the Ti-C bonds, which are much deeper in energy.
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Keywords
Ti5Al2C3, first-principles, mechanical stability, electronic structure
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