ICAMS / Interdisciplinary Centre for Advanced Materials Simulation
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Ab initio study of the ternary layered system Ti-Al-C

Date: 01.09.2008
Place: Materials Science and Engineering 2008, Nürnberg

Rebecca Janisch
Alexander Hartmaier

MAX phases are layered, hexagonal ternary carbides and nitrides which combine unusual properties of both metals and ceramics. i.e. good thermal and electrical conductors like metals and excellent high temperature properties like ceramics. For the application of MAX phases as structural materials it is essential to deeply understand their properties and how they are related to the atomic scale and the electronic structure. In this work, we present a first principle study on the structural, electronic and elastic properties of several MAX phases in the Ti-Al-C system based on density functional theory. The energy-volume as well as the energy-(uniaxial)-strain curves are calculated to determine equilibrium and elastic properties. Furthemore, we analyze the band structure and bonding properties.

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