Acta Physica Sinica, Volume. 68, Issue 8, 086401-1(2019)
The lanthanide and actinide metals and alloys are of great interest in experimental and theoretical high-pressure research, because of the unique behavior of the f electrons under pressure and their delocalization and participation in bonding. Cerium (Ce) metal is the first lanthanide element with a 4f electron. It has a very complex phase diagram and displays intriguing physical and chemical properties. In addition, it is expected to be an excellent surrogate candidate for plutonium (Pu), one of the radioactive transuranic actinides with a 5f electron. The bulk properties and phase transformation characteristics of Ce-based alloys are similar to those of Pu and its compounds. Thus, the investigations of Ce-based alloys are necessary and can potentially advance the understanding of the behavior of Pu. In this work, the equation of state, phase transition, elastic and thermodynamic properties of Ce0.8La0.1Th0.1 alloy at high pressure are investigated by using first-principles calculations based on the density-functional theory. The structural properties of the Ce0.8La0.1Th0.1 alloy are in good agreement with the available experimental and theoretical data. The lattice constant a decreases with pressure increasing, while c shows an opposite variation. It is found that the lattice parameter c shows abnormal jump. And the critical volume is located at 20.1 3. The axial ratio jumps from a value of about
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Yan Wang, Qian-Hui Cao, Cui-E Hu, Zhao-Yi Zeng.
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Received: Dec. 3, 2018
Accepted: --
Published Online: Oct. 29, 2019
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