An investigation on the stability and thermal property of γ-TiAl doped with Zr-substitution

作者：Song Qing Gong^*; Yan Hong Yang; Guo Fu Juan; Xu Ting Yao; Kang Jian Hai; Hu Xue Lan

来源：Journal of Functional Materials, 2014, 45(19): 19149-19154.

DOI：10.3969/j.issn.1001-9731.2014.19.030

• Densities of state
• Density function theory
• First principles method
• First-principles
• Geometry structure
• Substitution doping
• Thermal parameters
• Zr-doping

Computation studies about the geometry structures, total energies, binding energies, photon dispersions and thermal parameters of pure and Zr-substitution doping γ-TiAl were fulfilled by the first-principles method based on the density function theory. The calculated results about geometry structures and binding energies show that Zr-substitution doping can improve the stability and the ductibility of γ-TiAl based alloys. The band structures and densities of states indicate the metal conductivity of Ti8Al7Zr and Ti7ZrAl8 systems. The obtained photon dispersion implies good stability of Ti7ZrAl8 system. According to the calculated results, Ti8Al7Zr and Ti7ZrAl8 systems possess big and stable thermal capacity and conductivity at high temperatures far better than those of γ-TiAl. The big thermal capacity and conductivity of Ti8Al7Zr and Ti7ZrAl8 systems are propitious to the application of the γ-TiAl based alloys.

• 出版日期2014
• 单位河北工业大学