Structure and bulk modulus of M2AlC (M=Ti, V, and Cr)
Zhimei SunMaterials Chemistry, RWTH-Aachen, Kopernikusstr. 16, D-52074 Aachen, GermanyRajeev AhujaDepartment of Physics, Condensed Matter Theory Group, Uppsala University, Box 530, S-751 21 Uppsala, SwedenSa LiDepartment of Physics, Condensed Matter Theory Group, Uppsala University, Box 530, S-751 21 Uppsala, SwedenJochen M. SchneiderMaterials Chemistry, RWTH-Aachen, Kopernikusstr. 16, D-52074 Aachen, Germany
2003en
ABI
Аннотация
We have performed theoretical studies of the bulk modulus of M2AlC, where M=Ti, V, Cr by means of ab initio total energy calculations using the projector augmented wave methods. Our estimated equilibrium volume and the lattice parameters (c/a) agree well (within ±2% and ±0.06%, respectively) with experimental data. The bulk modulus of M2AlC increases as Ti is substituted with V and Cr by 19% and 36%, respectively. This can be understood since the substitution of Ti by V and Cr is associated with an extensive increase in the M–Al and M–C bond energy.
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