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Abstract:
Ti2AlNb-based alloy with a dominated orthorhombic phase is one of the most promising high-temperature structural materials. In this work, the equilibrium volume, elastic, and thermodynamic properties of the ordered O phase with stoichiometric Ti2AlNb were predicted under different temperatures using first-principles calculations based on density functional theory combined with quasi-harmonic approximation (QHA). With the increase of temperature from 0 to 1300 K, the elastic properties decrease moderately and the bonding strength weakens slightly. The intrinsic properties of the Ti2AlNb O phase are ductile at all temperature considered. In order to explore the evolution mechanism of the temperature-dependent elastic properties further, the density of state (DOS) has been analyzed. The stoichiometric Ti2AlNb O phase shows good high-temperature mechanical and thermal stability, which is a kind of potential high-temperature alloy applied in aeronautics industries. (C) 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
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PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
ISSN: 0370-1972
Year: 2017
Issue: 6
Volume: 254
1 . 7 2 9
JCR@2017
1 . 5 0 0
JCR@2023
ESI Discipline: PHYSICS;
ESI HC Threshold:170
JCR Journal Grade:3
CAS Journal Grade:4
Cited Count:
SCOPUS Cited Count: 16
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 2
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