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过渡金属Zr具有优良的物理、化学及力学性能,具有广泛的应用价值.主要通过新近发展的自洽晶格动力学方法,充分考虑声子间的相互作用,成功获得了β-Zr的高温高压声子色散曲线,预测了β-Zr在相图中能够稳定存在的区域,进一步比较α-Zr,ω-Zr和β-Zr的自由能,获得了α-β及ω-β相变的相边界,构建了Zr的参考相图.同时,也获得了β-Zr的高温状态方程及热膨胀系数,能够为构建Zr的全区物态方程提供有益的参考.
Zr has excellent physical, chemical and mechanical properties and has wide range of applications.The Zr-based high temperature and high pressure (β-Zr) has been successfully obtained through the newly developed self-consistent lattice dynamics and full consideration of the interaction between phonons Phonon dispersion curve, the region in which β-Zr can exist stably in the phase diagram is predicted, and the free energies of α-Zr, ω-Zr and β-Zr are further compared to obtain the phase of α-β and ω- Boundary, the reference phase diagram of Zr was constructed, and the high temperature equation of state and thermal expansion coefficient of β-Zr were also obtained, which could provide a useful reference for constructing the equation of state of Zr in the whole region.