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Thermodynamics of Uranium Tri-Iodide from Density-Functional Theory
Applied Sciences ( IF 2.838 ) Pub Date : 2020-06-05 , DOI: 10.3390/app10113914
Per Söderlind , Aurélien Perron , Emily E. Moore , Alexander Landa , Tae Wook Heo

Density-functional theory (DFT) is employed to investigate the thermodynamic and ground-state properties of bulk uranium tri-iodide, UI3. The theory is fully relativistic and electron correlations, beyond the DFT and generalized gradient approximation, are addressed with orbital polarization. The electronic structure indicates anti-ferromagnetism, in agreement with neutron diffraction, with band gaps and a non-metallic system. Furthermore, the formation energy, atomic volume, crystal structure, and heat capacity are calculated in reasonable agreement with experiments, whereas for the elastic constants experimental data are unavailable for comparison. The thermodynamical properties are modeled within a quasi-harmonic approximation and the heat capacity and Gibbs free energy as functions of temperature agree with available calculation of phase diagram (CALPHAD) thermodynamic assessment of the experimental data.

中文翻译:

从密度泛函理论看三碘化铀的热力学

密度泛函理论 (DFT) 被用来研究块状三碘化铀 UI3 的热力学和基态特性。该理论是完全相对论的,除了 DFT 和广义梯度近似之外,电子相关性通过轨道极化来解决。电子结构表明反铁磁性,与中子衍射一致,具有带隙和非金属系统。此外,形成能、原子体积、晶体结构和热容量的计算与实验合理一致,而对于弹性常数,实验数据无法进行比较。
更新日期:2020-06-05
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