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Thermal properties of L10-TiAl from first principle calculations |
| Marek Muzyk 1, Robert Sot 1,2, Krzysztof J. Kurzydlowski 1 |
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1. Warsaw University of Technology, Faculty of Materials Science and Engineering (InMat), Wołoska 141, Warszawa 02-507, Poland |
| Abstract |
First principle phonon calculation have been used to study L10-structure TiAl intermetallic compound. The lattice constant and bulk modulus as function of temperatures were computed with use of the ab initio pseudopotential and direct method. The computations requires optimization of the structure, calculation of the Hellmann-Feynman forces, and construction of the dynamical matrix. A large number of crystalline systems optimized under different pressures have been studied in terms of the phonon density of states, and thermodynamic functions. |