The Lattice Instability Induced by Ti-Site Ni in B2 Austenite in TiNi Alloy

doi:10.11900/0412.1961.2018.00299

Acta Metall Sin

2019, Vol. 55

Issue (2): 267-273 DOI: 10.11900/0412.1961.2018.00299

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The Lattice Instability Induced by Ti-Site Ni in B2 Austenite in TiNi Alloy

Jiangang NIU¹(

), Wei XIAO²

1 Department of Mechanical Engineering, Hebei University, Baoding 071002, China
2 School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, China

Cite this article:

Jiangang NIU, Wei XIAO. The Lattice Instability Induced by Ti-Site Ni in B2 Austenite in TiNi Alloy. Acta Metall Sin, 2019, 55(2): 267-273.

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Abstract

The shape memory effect exists in the temperature range between martensitic phase transformation temperature and reverse martensitic phase transformation temperature, thus the control of martensitic phase transformation temperature is a key issue for the application of shape memory alloys. Valence electrons have been thought to dominate phase stability and phase transformation temperature in TiNi alloy. Inconsistent with the valence electron theory, Ti-site Ni could lead to a significant decrease of phase transformation temperature in TiNi alloy. To deeply understand the effect of Ti-site Ni, a point-defect-perturbation strategy was proposed to prove that Ti-site Ni indeed induced a local lattice instability in B2 austenite. It is the structural feature of instability final phase that one-dimensional <100>_B2 atomic column compression and <111>_B2 column expansion from the perturbation site. The final phase is energetic lower than B2 structure, and the lowest energy of final phase is 20 meV/atom lower than B2 structure, when the perturbing Ti-site Ni content reaches 2%~4%. In contrast to the case in austenite, Ti-site Ni did not induce the lattice instability in B19′ martensite. The difference between austenite and martensite is to some extent the origin of the significant decrease of phase transformation temperature brought by Ti-site Ni in TiNi alloy.

Key words: TiNi alloy lattice instability first principle

Received: 02 July 2018

ZTFLH:

TB31

Fund: Supported by Scientific Research Project of Hebei Education Department (No.QN2016155) and Program for Talents in Hebei University (No.801260201071)

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https://www.ams.org.cn/EN/10.11900/0412.1961.2018.00299 OR https://www.ams.org.cn/EN/Y2019/V55/I2/267

Fig.1 Schematic demonstration of point defect perturbation strategy

Fig.2 Simple cubic (a), bcc (b) and fcc (c) Ti-site-Ni superlattices in 2×2×2 B2 supercells and simple hexagonal (d) Ti-site-Ni superlattice in

2 × 2 × 3

B2 supercell

Fig.3 The alternation of simple cubic (a), bcc (b) and fcc (c) superlattice Ti-site Ni and its neighbor atoms in 2×2×2 supercells

Fig.4 Changes of the energetic difference between final phase and B2 phase (ΔE_final-B2) with Ti-site Ni content

Fig.5 The differences of bond lengths between final phase and B2 phase (ΔL_final-B2) in 5×5×5 (a) and

22 × 22 × 3

(b) cells (Plus and negative mean elongation and compression respectively, P and n represent perturbation site atom and neighbor, respectively)

Fig.6 The comparison of the energetic difference between distorted structure and B2 phase (ΔE_distorted-B2) and the energetic difference between instability final phase and B2 phase (ΔE_final-B2)

Fig.7 The bond length difference between distorted structure and final phase (ΔL_{distorted-final})

Fig.8 The comparison of the energetic difference between distorted B19′ structure and B19′ phase (ΔE_{distorted-B19′}) and energetic difference between distorted B2 structure and B2 phase (ΔE_distorted-B2)

Fig.9 The comparison of the energetic difference between distorted B2 structure and distorted B19′ structure (ΔE_{distortedB2-distortedB19′}) and energetic difference between B2 phase and B19′ phase (ΔE_B2-B19′)

[1]	Buehler W J, Gilfrich J V, Wiley R C.Effect of low-temperature phase changes on the mechanical properties of alloys near composition TiNi[J]. J. Appl. Phys., 1963, 34: 1475
[2]	Chang L C, Read T A.Plastic deformation and diffusionless phase changes in metals—The gold-cadmium beta phase[J]. JOM, 1951, 3(1): 47
[3]	Zarinejad M, Liu Y.Dependence of transformation temperatures of NiTi-based shape-memory alloys on the number and concentration of valence electrons[J]. Adv. Funct. Mater., 2008, 18: 2789
[4]	Niu J G, Xiao W, Hao W, et al.The beta-stabilizing effects of 3d metals in Ti: First principles investigation[J]. Rare Met. Mater. Eng., 2016, 45: 137(牛建钢, 肖伟, 郝伟等. 第一原理研究Ti合金中3d合金元素的β稳定效应[J]. 稀有金属材料与工程, 2016, 45: 137)
[5]	Huang L F, Grabowski B, Zhang J, et al.From electronic structure to phase diagrams: A bottom-up approach to understand the stability of titanium-transition metal alloys[J]. Acta Mater., 2016, 113: 311
[6]	Luke C A, Taggart R, Polonis D H.The metastable constitution of quenched titanium and zirconium-base binary alloys[J]. Trans. Am. Soc. Met., 1964, 57: 142
[7]	Fisher E S, Dever D.Relation of the c′ elastic modulus to stability of b.c.c. transition metals[J]. Acta Metall., 1970, 18: 265
[8]	Tegner B E, Zhu L G, Ackland G J.Relative strength of phase stabilizers in titanium alloys[J]. Phys. Rev., 2012, 85B: 214106
[9]	Wang F E,Buehler W J B,Pickart S J. Crystal structure and a unique "martensitic'' transition of TiNi[J]. J. Appl. Phys., 1965, 36: 3232
[10]	Tang W, Sundman B, Sandstr?m R, et al.New modelling of the B2 phase and its associated martensitic transformation in the Ti-Ni system[J]. Acta Mater., 1999, 47: 3457
[11]	Frenzel J, George E P, Dlouhy A, et al.Influence of Ni on martensitic phase transformations in NiTi shape memory alloys[J]. Acta Mater., 2010, 58: 3444
[12]	Frenzel J, Wieczorek A, Opahle I, et al.On the effect of alloy composition on martensite start temperatures and latent heats in Ni-Ti-based shape memory alloys[J]. Acta Mater., 2015, 90: 213
[13]	Niu J G, Geng W T.Anti-precursor effect of Fe on martensitic transformation in TiNi alloys[J]. Acta Mater., 2016, 104: 18
[14]	Clapp P C.A localized soft mode theory for martensitic transformations[J]. Phys. Status. Solidi, 1973, 57B: 561
[15]	Zener C.Contributions to the theory of beta-phase alloys[J]. Phys. Rev., 1947, 71B: 846
[16]	Mercier O, Melton K N, Gremaud G, et al.Single-crystal elastic constants of the equiatomic NiTi alloy near the martensitic transformation[J]. J. Appl. Phys., 1980, 51: 1833
[17]	Niu J G, Geng W T.Oxygen-induced lattice distortion in β-Ti3Nb and its suppression effect on β to α″ transformation[J]. Acta Mater., 2014, 81: 194
[18]	Machlin E S, Cohen M.Isothermal mode of the martensitic transformation[J]. JOM, 1952, 4: 489
[19]	Philip T V, Beck P A.CsCl-type ordered structures in binary alloys of transition elements[J]. JOM, 1957, 9: 1269
[20]	Lu J M, Hu Q M, Wang L, et al.Point defects and their interaction in TiNi from first-principles calculations[J]. Phys. Rev., 2007, 75B: 094108
[21]	Kresse G, Furthmüller J.Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set[J]. Phys. Rev., 1996, 54B: 11169
[22]	Kresse G, Joubert D.From ultrasoft pseudopotentials to the projector augmented-wave method[J]. Phys. Rev., 1999, 59B: 1758
[23]	Perdew J P, Burke K, Ernzerhof M.Generalized gradient approximation made simple[J]. Phys. Rev. Lett., 1996, 77: 3865
[24]	Monkhorst H J, Pack J D.Special points for Brillouin-zone integrations[J]. Phys. Rev., 1976, 13B: 5188
[25]	Otsuka K, Ren X B.Recent developments in the research of shape memory alloys[J]. Intermetallics, 1999, 7: 511

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