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利用嵌入原子方法研究了掺杂第三组元(Cr,Mo,W)的Ti3Al合金的结构性质、形成焓以及力学性能,结果表明,计算得到的合金形成焓与体积都随掺杂浓度的增加而减小,并且不同掺杂元素对合金的力学影响各不相同,低量掺杂Mo和W元素会减少合金的硬度,Cr替代Ti晶位会增强合金的硬度,其计算结果与相应的实验结果相吻合.

参考文献

[1] Luan, Q.;Duan, Q.;Wang, X.;Liu, J.;Peng, L. .Tensile properties and high temperature creep behavior of microalloyed Ti-Ti_3Al-Nb alloys by directional solidification[J].Materials Science & Engineering, A. Structural Materials: Properties, Misrostructure and Processing,2010(16/17):4484-4496.
[2] Music D;Schneider JM .Effect of transition metal additives on electronic structure and elastic properties of TiAl and Ti3Al[J].Physical review, B. Condensed matter and materials physics,2006(17):4110-1-4110-5-0.
[3] Chuan-Hui Zhang;Shuo Huang;Jiang Shen;Nan-Xian Chen .Atomistic modeling of Co-Al compounds[J].Journal of Materials Research,2013(19):2720-2727.
[4] Zhang, C.-H.;Huang, S.;Li, R.-Z.;Shen, J.;Chen, N.-X. .Effects on mechanical properties of refractory metal doped Ti_3Al Alloy[J].International Journal of Modern Physics, B. Condensed Matter Physics, Statistical Physics, Applied Physics,2013(26):1350147-1-1350147-11.
[5] Zhang Chuan-Hui,Huang Shuo,Shen Jiang,Chen Nan-Xian.Chen's lattice inversion embedded-atom method for Ni-Al alloy[J].中国物理B(英文版),2012(11):170-176.
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