Influence of Nb and Mo contents on phase stability and elastic property of β-type Ti-X alloys
The energetic,electronic structure and elastic property of β-type Ti1xXx (X=Nb and Mo,x=0.041 7,0.062 5,0.125 0,0.187 5,0.250 0,0.312 5 and 0.375) binary alloys were calculated by the method of supercell and augmented plane waves plus local orbitals within generalized gradient approximation.The elastic moduli of the polycrystals for these Ti1xXx alloys were calculated from the elastic constants of the single crystal by the Voigt-Reuss-Hill averaging method.Based on the calculated results,the influence of X content on the phase stability and elastic property of β-type Ti1xXx alloys was investigated.The results show that the phase stability,tetragonal shear constant C′,bulk modulus,elastic modulus and shear modulus of β-type Ti1xXx alloys increase with an increase of X content monotonously.When the valence electron number of β-type Ti1xXx alloys is around 4.10,i.e.the content of Nb is 9.87％ (molar fraction) in the Ti-Nb alloy and Mo is 4.77％ (molar fraction) in Ti-Mo alloy,the tetragonal shear constant is nearly zero.The Ti1xXx alloys achieve low phase stability and low elastic modulus when the tetragonal shear constant reaches nearly zero.In addition,the phase stability of β-type Ti1xXx alloys was discussed together with the calculated electronic structure.
Ti alloy elastic property phase stability electronic structure First-Principle
YAO Qiang SUN Jian XING Hui GUO Wen-yuan
School of Materials Science and Engineering,Shanghai Jiao Tong University,Shanghai 200240,China
国际会议
2007年国际有色金属大会(International Conference of Nonfereous Materials 2007)(ICNFM)
长沙
英文
2007-11-28（万方平台首次上网日期，不代表论文的发表时间）