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Article

First-Principles Calculations of Structural, Mechanical, and Electronic Properties of the B2-Phase NiTi Shape-Memory Alloy Under High Pressure

by 1 and 2,*
1
School of Software and Communication Engineering, Xiangnan University, Chenzhou 423000, China
2
State Key Laboratory of Advanced Design and Manufacturing for Vehicle Body, Hunan University, Changsha 410082, China
*
Author to whom correspondence should be addressed.
Received: 26 August 2019 / Revised: 27 September 2019 / Accepted: 28 September 2019 / Published: 30 September 2019
(This article belongs to the Special Issue New Advances in Density Functional Theory and Its Application)
A first-principles calculation program is used for investigating the structural, mechanical, and electronic properties of the cubic NiTi shape-memory alloy (SMA) with the B2 phase under high pressure. Physical parameters including dimensionless ratio, elastic constants, Young’s modulus, bulk modulus, shear modulus, ductile-brittle transition, elastic anisotropy, and Poisson’s ratio are computed under different pressures. Results indicate that high pressure enhances the ability to resist volume deformation along with the ductility and metallic bonds, but the biggest resistances to elastic and shear deformation occur at P = 35   GPa for the B2-phase NiTi SMA. Meanwhile, the strong anisotropy produced by the high pressure will motivate the cross-slip process of screw dislocations, thereby improving the plasticity of the B2-phase NiTi SMA. Additionally, the results of the density of states (DOS) reveal that the B2-phase NiTi SMA is essentially characterized by the metallicity, and it is hard to induce the structural phase transition for the B2-phase NiTi SMA under high pressure, which provides valuable guidance for designing and applying the NiTi SMA under high pressure. View Full-Text
Keywords: NiTi SMA; first-principles calculations; mechanical property; elastic constant; electronic structure; applied pressure NiTi SMA; first-principles calculations; mechanical property; elastic constant; electronic structure; applied pressure
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MDPI and ACS Style

Yu, F.; Liu, Y. First-Principles Calculations of Structural, Mechanical, and Electronic Properties of the B2-Phase NiTi Shape-Memory Alloy Under High Pressure. Computation 2019, 7, 57. https://0-doi-org.brum.beds.ac.uk/10.3390/computation7040057

AMA Style

Yu F, Liu Y. First-Principles Calculations of Structural, Mechanical, and Electronic Properties of the B2-Phase NiTi Shape-Memory Alloy Under High Pressure. Computation. 2019; 7(4):57. https://0-doi-org.brum.beds.ac.uk/10.3390/computation7040057

Chicago/Turabian Style

Yu, Fang, and Yu Liu. 2019. "First-Principles Calculations of Structural, Mechanical, and Electronic Properties of the B2-Phase NiTi Shape-Memory Alloy Under High Pressure" Computation 7, no. 4: 57. https://0-doi-org.brum.beds.ac.uk/10.3390/computation7040057

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