Computational and experimental study of phase stability,cohesive properties,magnetism and electronic structure of TiMn2 |
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| Affiliation: | 1. Institut für Physikalische Chemie, Universität Wien, Währingerstr. 42, A-1090, Wien, Austria;2. ACCESS e. V. RWTH Aachen, Intzestr 5, D-52072 Aachen, Germany;3. Max-Planck-Institut für Metallforschung, Heisenbergstrasse 3, 70596, Stuttgart, Germany;1. School of Materials Science and Engineering, Central South University, Changsha, Hunan 410083, PR China;2. Key Lab of Non-Ferrous Metal Materials Science and Engineering, Ministry of Education, Central South University, Changsha 410083, PR China;3. School of New Energy and Materials, Southwest Petroleum University, Chengdu, Sichuan 610500, PR China;1. State Key Laboratory of Baiyunobo Rare Earth Resource Researches and Comprehensive Utilization, Baotou Research Institute of Rare Earths, Baotou 014030, China;2. Baotou Research Institute of Rare Earths, Baotou, 014030, China;1. HySA Systems Competence Centre, South African Institute for Advanced Materials Chemistry, University of the Western Cape, Private Bag X17, Bellville 7535, South Africa;2. Institute for Energy Technology, P.O. Box 40, Kjeller NO-2027, Norway;3. Norwegian University of Science and Technology, Trondheim NO-7491, Norway;4. Oak Ridge National Laboratory, P.O. Box 2008, Oak Ridge, TN 37831, USA |
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| Abstract: | By an ab initio approach we calculated phase stability, cohesive and magnetic properties, and the electronic structure of TiMn2 for the C14 and C15 Laves structure types. The nonmagnetic C14 phase is the ground state in accordance to experiment, whereas a metastable ferromagnetic C15 phase is predicted with a local magnetic moment of 0.78 μβ for Mn. The energy of formation was measured by a calorimetric drop experiment resulting in a value of −86.76±6.79 kJ mol−1 at 298 K being in good agreement to the ab initio result of −88.8 kJ mol−1. Model calculations based on Miedema’s approach failed to yield reasonable results. The calculated densities of states reveal strong hybridisation between Ti-like and Mn d-like states. |
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