欢迎登录材料期刊网

材料期刊网

高级检索

采用基于密度泛函理论(DFT)的第一性原理赝势平面波方法,计算Ti-Ni合金系中TiNi、Ti2Ni和TiNi3金属间化合物的平衡晶格常数、生成焓、内聚能、力学性质、德拜温度和电子结构。计算结果表明:TiNi、Ti2Ni和TiNi3金属间化合物均具有热力学稳定性且容易合金化生成,合金形成能力由强到弱的排序为TiNi3、TiNi、Ti2Ni;3种金属间化合物的晶体结构在能量上和力学上都是稳定的,结构稳定性由大到小排序依次为Ti2Ni、TiNi、TiNi3;TiNi和Ti2Ni为延性相(延展性Ti2Ni大于TiNi的),TiNi3的延展性较差;3d电子是TiNi、Ti2Ni和TiNi3金属间化合物的最主要的成键电子,在这3种金属间化合物中,随着Ni相对含量的增加,平均成键电子数增多,共价键的比例增加,化学键的强度增强,金属性减弱,从而使得其弹性模量、硬度和德拜温度均逐渐升高。

The crystal structure, enthalpy of formation, cohesive energy, mechanical properties, Debye temperature and electronic structure of TiNi, Ti2Ni and TiNi3 intermetallic compounds were calculated by using first-principles ultrasoft pseudo-potential approach of the plane wave based on density functional theory (DFT). The calculated results show that three intermetallic compounds all have thermodynamic stability and are easy to form alloy. TiNi3 has the strongest alloys forming ability. The crystal structures of those intermetallic compounds are stable in energy and mechanics, the stability in descending order are as follows: Ti2Ni, TiNi, TiNi3. TiNi and Ti2Ni are ductile, and the ductility of Ti2Ni is significantly higher than that of TiNi. TiNi3 has a poor ductility. The 3d electronics are the mainly bonding electrons. As the increase of relative amounts of Ni in those intermetallic compounds, the average bonding electrons are growing, the strength of chemical bonds enhance, the metallicity weakens. This leads to gradually increase of the elasticity modulus, hardness and Debey temperature.

参考文献

[1] 高宝利;李平仓;华先锋;宋军.钛-钢复合板在滨海电站凝汽器中的应用[J].钛工业进展,2005(4):36-38.
[2] 王敬忠;颜学柏;王韦琪;闫静亚;容耀;严平.带夹层材料的爆炸-轧制钛钢复合板工艺研究[J].稀有金属材料与工程,2010(2):309-313.
[3] Hai-tao Jiang;Qiang Kang;Xiao-qian Yan.A novel diffusion model considering curvature radius at the bonding interface in a titanium/steel explosive clad plate[J].矿物冶金与材料学报,2015(9):956-965.
[4] S. Sam;S. Kundu;S. Chatterjee.Diffusion bonding of titanium alloy to micro-duplex stainless steel using a nickel alloy interlayer: Interface microstructure and strength properties[J].Materials & design,2012Sep.(Sep.):237-244.
[5] Peng He;Jiuhai Zhang.Diffusion Bonding Technology of a Titanium Alloy to a Stainless Steel Web With an Ni Interlayer[J].Materials Characterization,19995(5):287-292.
[6] R.K. SHIUE;S.K. WU;C.H. CHAN.Infrared Brazing of Ti-6AI-4V and 17-4 PH Stainless Steel with a Nickel Barrier Layer[J].Metallurgical and Materials Transactions, A. Physical Metallurgy and Materials Science,20067(7):2207-2217.
[7] S. KUNDU;S. CHATTERJEE;D. OLSON.Effects of Intermetallic Phases on the Bond Strength of Diffusion-Bonded Joints between Titanium and 304 Stainless Steel Using Nickel Interlayer[J].Metallurgical and Materials Transactions, A. Physical Metallurgy and Materials Science,20079(9):2053-2060.
[8] Kundu, S.;Sam, S.;Chatterjee, S..Interfacial reactions and strength properties in dissimilar titanium alloy/Ni alloy/microduplex stainless steel diffusion bonded joints[J].Materials Science & Engineering, A. Structural Materials: Properties, Misrostructure and Processing,2013:288-295.
[9] S. KUNDU;G. ANAND;S. CHATTERJEE.Diffusion Bonding of 17-4 Precipitation Hardening Stainless Steel to Ti Alloy With and Without Ni Alloy Interlayer: Interface Microstructure and Mechanical Properties[J].Metallurgical and Materials Transactions, A. Physical Metallurgy and Materials Science,20135(5):2196-2211.
[10] S. Kundu;S. Chatterjee.Interfacial microstructure and mechanical properties of diffusion-bonded titanium-stainless steel joints using a nickel interlayer[J].Materials Science & Engineering, A. Structural Materials: Properties, Misrostructure and Processing,20061/2(1/2):107-113.
[11] GOPINATH THIRUNAVUKARASU;SUKUMAR KUNDU;BRAJENDRA MISHRA.Effect of Bonding Temperature on Interfacial Reaction and Mechanical Properties of Diffusion-Bonded Joint Between Ti-6Al-4V and 304 Stainless Steel Using Nickel as an Intermediate Material[J].Metallurgical and Materials Transactions, A. Physical Metallurgy and Materials Science,20144(4):2067-2077.
[12] 黄利 .加镍中间层的表面自纳米化钛合金/不锈钢扩散焊接[D].重庆大学,2011.
[13] 董凤;陈少平;樊文浩;胡利方;孟庆森.电场激活Ti/Ni扩散偶连接界面相变规律与力学性能的研究[J].稀有金属材料与工程,2015(2):349-354.
[14] Hammer B.;Norskov JK.;Hansen LB..Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals[J].Physical Review.B.Condensed Matter,199911(11):7413-7421.
[15] Katarina Batalovic;Vasil Koteski;Dragica Stojic.Hydrogen Storage in Martensite Ti-Zr-Ni Alloy: A Density Functional Theory Study[J].The journal of physical chemistry, C. Nanomaterials and interfaces,201351(51):26914-26920.
[16] P. Sestak;M. Cerny;J. Pokluda.ELASTIC PROPERTIES OF B19' STRUCTURE OF NiTi ALLOY UNDER UNIAXIAL AND HYDROSTATIC LOADING FROM FIRST-PRINCIPLES[J].Strength of materials,20081(1):12-15.
[17] Yousef ES;El-Adawy A;El-KheshKhany N.Effect of rare earth (Pr2O3, Nd2O3, Sm2O3, Eu2O3, Gd2O3 and Er2O3) on the acoustic properties of glass belonging to bismuth-borate system[J].Solid State Communications,20063(3):108-113.
[18] Music D;Houben A;Dronskowski R;Schneider JM.Ab initio study of ductility in M2AlC (M=Ti, V, Cr)[J].Physical review, B. Condensed matter and materials physics,200717(17):4102-1-4102-5-0.
[19] Yefei Li;Yimin Gao;Bing Xiao;Ting Min;Zijian Fan;Shengqiang Ma;Leilei Xu.Theoretical study on the stability, elasticity, hardness and electronic structures of W-C binary compounds[J].Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics,20101(1):28-37.
上一张 下一张
上一张 下一张
计量
  • 下载量()
  • 访问量()
文章评分
  • 您的评分:
  • 1
    0%
  • 2
    0%
  • 3
    0%
  • 4
    0%
  • 5
    0%