Compositional dependence of structures of NiTi martensite from first principles

Mizuno, Masataka; Araki, Hideki; Shirai, Yoshihito

doi:10.1016/j.actamat.2015.06.009

Cited by 10 publications

(7 citation statements)

References 24 publications

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“…Moreover, 0 a and 0 V indicated the equilibrium lattice constant and primitive cell volume under the ground state, respectively. The calculated results fit well with the other theoretical [14][15][16]19,[34][35][36][37][38] and experimental results [34,39], and these are compared in Table 2.…”

Section: Evsupporting

confidence: 68%

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

Fang

Liu

2019

Computation

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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.

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Section: Evsupporting

confidence: 68%

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

Fang

Liu

2019

Computation

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“…% or more Ni or Ti are replaced with the other, the B19 structure is energetically more stable than the B19 0 structure, which is consistent with a finding in a previous first-principles study. 13 For Ni 62.5 Ti 37.5 , the B19 0 structure was found to converge into the B19 structure after the structural optimization.…”

Section: A Binary Equiatomic Nitimentioning

confidence: 95%

“…Although the B19 0 structure is observed in experiments with the monoclinic angle γ of approximately 97°, 7,8 its dynamical stability has been controversial among the reports of firstprinciples calculations. Huang et al, 9 Holec et al, 12 and Mizuno et al 13 claimed that the B19 0 structure is dynamically unstable at zero pressure, and Wagner and Windl 18 claimed that the B19 0 structure with γ of approximately 97°can be obtained at a higher pressure of about 1 GPa. Vishnu and Strachan 11 claimed that the dynamical stability of the B19 0 structure depends on whether we include the 3p electrons of Ti as valences in the calculation.…”

Section: A Binary Equiatomic Nitimentioning

confidence: 99%

“…To investigate various possible Ni-Ti-X alloys systematically, first-principles calculations are useful. Many computational studies have already been performed for specific Ni-Ti(-X) alloys, such as comparisons of various crystal and electronic structures, [9][10][11][12][13][14][15] the 31,32 in combination with the Perdew-Burke-Ernzerhof form 35 of the GGA and with including the 3p-orbital electrons of Ti in the core, unless separately footnoted. b 3p-orbital electrons of Ti are included in the valence.…”

Section: Introductionmentioning

confidence: 99%

“…56 d transformation path between the parent-phase and martensitic-phase structures, 10,[16][17][18] and the energetic stability changes by point defects, for example, vacancies, antisites, and interstitial atoms. 13,[19][20][21][22] The site preferences of tens of different alloying elements in NiTi in the B2 parent-phase structure were also investigated. 23 However, the impact of alloying on the structural compatibility between the parent-phase and the martensitic-phase structures of the NiTi-based alloys has not been investigated in detail by firstprinciples calculations, to the best of our knowledge.…”

Section: Introductionmentioning

confidence: 99%

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Solution effect on improved structural compatibility of NiTi-based alloys by systematic first-principles calculations

Lee

Ikeda

Tanaka

2019

Journal of Applied Physics

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The functional stability of a shape memory alloy (SMA) may be related to its structural compatibility between the parent-phase and the martensitic-phase structures. In this study, we perform systematic first-principles calculations for 276 Ni-Ti-based ternary alloys to investigate their energetic stability as well as their structural compatibility between the parent-and the martensitic-phase structures. We analyze in detail the dependences of the energetics and structural properties on the additional element X, on X concentration, and on the replaced chemical element. Some X are found to energetically stabilize the B19 structures more than the B19 0 structures at X concentrations above 6.25 at. %. It is also found that the B19-B2 martensitic transformation shows better structural compatibility than the B19 0-B2 transformation for most of the investigated ternary Ni-Ti-X alloys. These alloys also tend to have better structural compatibility than binary equiatomic NiTi. Moreover, we screen the investigated alloys on the basis of their energetic stability and structural compatibility, and we identify 26 Ni-Ti-X alloys as possible SMAs with good functional stability. In this study, we reveal a strong potential of the computational design for improving the functional stability of Ni-Ti SMAs by alloying additional elements.

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Multiaxial stress–strain response and displacive transformations in NiTi alloy from first principles

Šesták

Černý

et al. 2016

Acta Materialia

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Compositional dependence of structures of NiTi martensite from first principles

Cited by 10 publications

References 24 publications

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

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

Solution effect on improved structural compatibility of NiTi-based alloys by systematic first-principles calculations

Multiaxial stress–strain response and displacive transformations in NiTi alloy from first principles

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