Tasnádi Ferenc, Wang Fei, Odén Magnus, Abrikosov Igor A
Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-581 83 Linköping, Sweden. Materials Modeling and Development Laboratory, National University of Science and Technology 'MISIS', 119049 Moscow, Russia.
J Phys Condens Matter. 2018 Apr 4;30(13):135901. doi: 10.1088/1361-648X/aab0b8. Epub 2018 Feb 20.
The thermal expansion coefficient of technologically relevant multicomponent cubic nitride alloys are predicted using the Debye model with ab initio elastic constants calculated at 0 K and an isotropic approximation for the Grüneisen parameter. Our method is benchmarked against measured thermal expansion of TiN and TiAl N as well as against results of molecular dynamics simulations. We show that the thermal expansion coefficients of TiX Al N (X = Zr, Hf, Nb, V, Ta) solid solutions monotonously increase with the amount of alloying element X at all temperatures except for Zr and Hf, for which they instead decrease for [Formula: see text].
利用德拜模型预测了技术相关多组分立方氮化物合金的热膨胀系数，该模型采用了在0K下计算的从头算弹性常数以及格林艾森参数的各向同性近似。我们的方法以氮化钛和氮化钛铝的测量热膨胀以及分子动力学模拟结果为基准进行了验证。我们表明，除了Zr和Hf之外，TiXAlN（X = Zr、Hf、Nb、V、Ta）固溶体的热膨胀系数在所有温度下都随合金元素X的含量单调增加，而对于Zr和Hf，在[公式：见原文]时热膨胀系数反而降低。
