Predictions of thorium super nitrides and superconductivity under pressure: Ab initio calculations

B. Sahoo, K. Joshi
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Abstract

Thorium nitrides have been the topic of intense studies due to their prospective applications as advanced nuclear fuels. The phase diagram of the Th–N scheme, however, continues unknown at low temperatures and extremely high pressures. In this article, we examine the Th–N system's phase diagram up to 300 GPa from the first-principle approach using universal structure predictor: evolutionary Xtallography (USPEX) method. Apart from the experimentally observed phase (ThN, Th2N3, and Th3N4), there are several unique chemical stoichiometries, i.e., ThN3, ThN4, ThN6, ThN8, ThN10, and ThN12 are found to have stability fields on the Th–N phase diagram at pressure of 3.0, 32, 100, 42, 28, and 236 GPa along with previously predicted composition ThN2 at 3.5 GPa. The structural stability of the predicted compositions is further assessed by evaluating the elastic and dynamic stability. Out of all above mentioned compositions, ThN3 is possibly a metastable one at 0 GPa. Electronic structure calculations predict that all newly discovered compositions are metallic except ThN10, which is semi-metallic at high pressures. Further, we predict that ThN4 and ThN6 have high electron–phonon coupling constant of 1.874 and 0.894 with Tc around 21.22 and 25.02 K, respectively, at 100 GPa.
压力下钍超氮化物和超导性的预测:Ab initio 计算
由于钍氮化物有望用作先进的核燃料,因此一直是研究的热点。然而,Th-N 方案在低温和极高压下的相图仍然是未知的。在本文中,我们使用通用结构预测:进化 Xtallography(USPEX)方法,从第一原理的角度研究了 Th-N 系统在 300 GPa 以下的相图。除了实验观察到的相位(ThN、Th2N3 和 Th3N4)之外,我们还发现了几种独特的化学计量单位,即 ThN3、ThN4、ThN6、ThN8、ThN10 和 ThN12,它们在 3.0、32、100、42、28 和 236 GPa 压力下的 Th-N 相图上具有稳定场,以及之前预测的在 3.5 GPa 压力下的成分 ThN2。通过评估弹性和动态稳定性,进一步评估了预测成分的结构稳定性。在上述所有成分中,ThN3 可能是在 0 GPa 条件下的稳定成分。电子结构计算预测,除 ThN10 外,所有新发现的成分都是金属,ThN10 在高压下是半金属。此外,我们还预测 ThN4 和 ThN6 在 100 GPa 时的电子-声子耦合常数分别为 1.874 和 0.894,Tc 分别约为 21.22 和 25.02 K。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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