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

Lee, Joohwi; Ikeda, Yûji; Tanaka, Isao

doi:10.1063/1.5051630

Cited by 7 publications

(1 citation statement)

References 57 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Haskins and Lawson [19] investigated the temperature-dependent thermodynamic properties of NiTi alloys by density functional theory molecular dynamics (DFT-MD), and then analyzed the finite temperature properties of three phases (ground state monoclinic B33, martensitic B19', and austenitic B2), and the results revealed that the anharmonic effects played a large role in both stabilizing the austenite B2 phase and suppressing the martensitic phase transition. By first-principles calculations, Lee et al [20] found that the functional stability of the SMA may be related to its structural compatibility between the parent-phase and the martensitic-phase structures, and the ternary NiTi-X alloys tended to have better structural compatibility than the binary equiatomic NiTi alloys, indicating that the functional stability of NiTi SMAs can be effectively improved by alloying additional elements. Liu et al [21] also utilized the systematic ab-initio simulations to explore the high-pressure behavior of NiTi SMAs at zero temperature and found that the known B19 phase was dynamically unstable, and an orthorhombic structure and a face-centered-cubic B32 structure became stable above ∼4 and 29 GPa, respectively.…”

Section: Introductionmentioning

confidence: 99%

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

Fang

Liu

2019

Computation

View full text Add to dashboard Cite

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.

show abstract

Section: Introductionmentioning

confidence: 99%

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

Fang

Liu

2019

Computation

View full text Add to dashboard Cite

show abstract

Study on Electrical Resistivity of NiTi Alloy by First-Principles and Boltzmann Theory

Li,

Lin,

Zhao

et al. 2024

Springer Proceedings in Physics

View full text Add to dashboard Cite

Effects of Point Defects on the Monoclinic Angle of the B19″ Phase in NiTi-Based Shape Memory Alloys

Li,

Bakhtiari,

Yang

et al. 2023

Shap. Mem. Superelasticity

View full text Add to dashboard Cite

This study investigated the effects of a variety of point defects on the monoclinic angle of the B19″ martensite in NiTi, including Ni and Ti vacancies, Ni–Ti anti-sites in the lattice, third element substitution, and Ni and Ti enrichments in the B2 stoichiometry. Their effects were studied by density functional theory calculations on the monoclinic B19″ phase as a proxy for the experimentally observed B19′ phase. It was found that vacancies and Ni–Ti anti-sites reduce the monoclinic angle of B19″, whereas third element substitution of Ni and Ti may affect the monoclinic angle in both directions depending on the third element and the host element it replaces. Enriching Ni or Ti content to deviate from the B2 stoichiometry decreases the monoclinic angle. A change in the monoclinic angle of the B19″ phase implies variation in the characteristic strains associated with the transformation. Thus, these findings may provide a new angle on possible interpretations of the variations of recoverable transformation strains experimentally observed of NiTi shape memory alloys.

show abstract

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

Cited by 7 publications

References 57 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

Study on Electrical Resistivity of NiTi Alloy by First-Principles and Boltzmann Theory

Effects of Point Defects on the Monoclinic Angle of the B19″ Phase in NiTi-Based Shape Memory Alloys

Contact Info

Product

Resources

About