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The mechanical and thermodynamic properties of α-Na3(U0.84(2),Na0.16(2))O4: A combined first-principles calculations and quasi-harmonic Debye model study
Nuclear Engineering and Technology ( IF 2.7 ) Pub Date : 2021-02-01 , DOI: 10.1016/j.net.2020.07.027
Haichuan Chen

Abstract The mechanical properties of α-Na3(U0.84(2),Na0.16(2))O4 have been researched using the first-principles calculations combined with the quasi-harmonic Debye model. The obtained lattice parameters agree well with the published experimental data. The results of elastic constants indicate that α-Na3(U0.84(2),Na0.16(2))O4 is mechanically stable. The polycrystalline moduli are predicted. The results show that the α-Na3(U0.84(2),Na0.16(2))O4 exhibits brittleness and possesses obvious elastic anisotropy. The hardness shows that it can be considered a “soft material”. Furthermore, the Debye temperature θD and the minimum thermal conductivity kmin are also discussed, respectively. Finally, the thermal expansion coefficient α , isobaric heat capacity C P and isochoric heat capacity C V are evaluated through the quasi-harmonic Debye model.

中文翻译:

α-Na3(U0.84(2),Na0.16(2))O4 的力学和热力学性质:结合第一性原理计算和准谐德拜模型研究

摘要 利用第一性原理计算结合准谐德拜模型研究了α-Na3(U0.84(2),Na0.16(2))O4的力学性能。获得的晶格参数与已发表的实验数据非常吻合。弹性常数结果表明α-Na3(U0.84(2),Na0.16(2))O4具有机械稳定性。预测多晶模量。结果表明,α-Na3(U0.84(2),Na0.16(2))O4具有脆性和明显的弹性各向异性。硬度表明它可以被认为是一种“软材料”。此外,还分别讨论了德拜温度 θD 和最小热导率 kmin。最后,通过准谐德拜模型对热膨胀系数α、等压热容CP 和等容热容CV 进行了评估。
更新日期:2021-02-01
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