Journal
JOURNAL OF ALLOYS AND COMPOUNDS
Volume 687, Issue -, Pages 47-53Publisher
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jallcom.2016.06.108
Keywords
Ceramic material; (Nb1-xTix)(4)AlC3 solid solutions; Elastic and mechanical properties; Lattice thermal conductivity; First-principles calculation
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Funding
- Foundation of NSFC [11304085, 11347004]
- Joint Fund for Fostering Talents of National Natural Science Foundation of China
- Henan province [U1304518]
- High Performance Computing Center of Henan Normal University
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Using the first-principles calculation, we have studied the mechanical and thermal properties of the ceramic material Ti-alloyed Nb4AlC3 solid solutions. Calculated phase stability, elastic, mechanical properties indicate that all the (Nbi(1-x)Ti(x))(4)AlC3 (x increasing from 0 to 1.0 in a step of 0.125) solid solutions are thermodynamically, elastically stable and brittle materials. Moreover, lattice thermal conductivity and other related calculations predict these compounds have a relative high Debye temperature and melting point. This implies that the (Nb1-xTix)(4)AlC3 compounds possess a rather stiff lattice and good thermal conductivity. Particularly, the analysis of electronic structures and mechanical property calculations consistently indicate that the (Nb0.875Ti0.125)(4)AlC3 compound possess the highest hardness among the compounds considered. As expected, the mechanical properties of Nb4AlC3 can be improved to some extent by doping with Ti, in accordance with experiments. (C) 2016 Elsevier B.V. All rights reserved.
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