Please wait a minute...
Acta Metall Sin  2019, Vol. 55 Issue (2): 267-273    DOI: 10.11900/0412.1961.2018.00299
Orginal Article Current Issue | Archive | Adv Search |
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
Download:  HTML  PDF(1874KB) 
Export:  BibTeX | EndNote (RIS)      
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)

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.

URL: 

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 (ΔEfinal-B2) with Ti-site Ni content
Fig.5  The differences of bond lengths between final phase and B2 phase (ΔLfinal-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 (ΔEdistorted-B2) and the energetic difference between instability final phase and B2 phase (ΔEfinal-B2)
Fig.7  The bond length difference between distorted structure and final phase (ΔLdistorted-final)
Fig.8  The comparison of the energetic difference between distorted B19′ structure and B19′ phase (ΔEdistorted-B19′) and energetic difference between distorted B2 structure and B2 phase (ΔEdistorted-B2)
Fig.9  The comparison of the energetic difference between distorted B2 structure and distorted B19′ structure (ΔEdistortedB2-distortedB19′) and energetic difference between B2 phase and B19′ phase (ΔEB2-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
[1] Gang ZHOU, Lihua YE, Hao WANG, Dongsheng XU, Changgong MENG, Rui YANG. A First-Principles Study on Basal/Prismatic Reorientation-Induced Twinning Path and Alloying Effect in Hexagonal Metals[J]. 金属学报, 2018, 54(4): 603-612.
[2] Ronghua CUI, Xinyu WANG, Zhengchao DONG, Chonggui ZHONG. First Principles Study on Elastic and Thermodynamic Properties of Mg1-xZnx Alloys[J]. 金属学报, 2017, 53(9): 1133-1139.
[3] PING Faping, HU Qingmiao, YANG Ru. INVESTIGATION ON EFFECTS OF ALLOYING ON OXIDATION RESISTANCE OFγ-TiAl BY USING  FIRST PRINCIPLE[J]. 金属学报, 2013, 29(4): 385-390.
[4] YANG Chenggong, SHAN Jiguo, REN Jialie. PHASE TRANSFORMATION TEMPERATURE CONTROL OF WELD METAL OF LASER WELDED TiNi SHAPE MEMORY ALLOY JOINT[J]. 金属学报, 2013, 49(2): 199-206.
[5] YANG Chenggong, SHAN Jiguo, REN Jialie. STUDY ON SHAPE RECOVERY TEMPERATURE OF TiNi ALLOY LASER WELD JOINT[J]. 金属学报, 2012, 48(5): 513-518.
[6] NIU Jiangang; WANG Baojun; WANG Cuibiao; TIAN Xiao. FIRST-PRINCIPLES CALCULATION OF ELECTRONIC STRUCTURE, BONDING CHARACTERISTIC AND BONDING STRENGTH OF TiN(111)/BN/TiN(111) INTERFACE[J]. 金属学报, 2009, 45(10): 1185-1189.
[7] ZHENG Bin ZHOU Wei WANG Yinong QI Min. MARTENSITE TRANSFORMATION IN TiNi ALLOY UNDER COUPLING TEMPERATURE AND HIGH MAGNETIC FIELD USING LANDAU THEORY MODEL[J]. 金属学报, 2009, 45(1): 37-42.
[8] ZHENG Yanjun; CUI Lishan. Temperature Memory Effect of Partial Transformation in TiNi Alloys[J]. 金属学报, 2004, 40(9): 915-919 .
[9] HE Zhirong(Shaanxi Institute of Technology; Hanzhong 723003); MIYAZAKI Shuichi (University of Tsukuba; Tsukuba; Japan) (Manuscript received 1995-09-11; in revised form 1995-11-22). EFFECT OF Ni CONTENT ON TRANSFORMATION BEHAVIOUR OF TiNi SHAPE MEMORY ALLOYS[J]. 金属学报, 1996, 32(4): 351-356.
[10] WANG Chunsheng; (Department of Materials Science and Engineering; Zhejiang University; Hangzhou 310027) LEI Yongquan; YANG Xiaoguang; JIANG Jianjun; WU Jing;WANG Qidong (Zhejiang University; Hangzhou; 310027). EFFECTS OF PHASE STRUCTURES OF TiNi ON THE ELECTROCHEMICAL PROPERTIES[J]. 金属学报, 1995, 31(22): 440-444.
No Suggested Reading articles found!