The rapid development of better high pressure experimental techniques combined with efficient and accurate density functional calculations of the structural properties of materials provide a new avenue to promote the study of materials at high pressures, which is currently based mostly on simple phenomenological modelling. The progress of experimental results into higher‐pressure regimes represents a challenge to the phenomenological approaches, which can be addressed by carefully considered ab initio calculations. We present cold curves of several elements, calculated using different approximations of DFT and compare them with available experimental data. The comparison shows good agreement both in simple single phase and complex multi‐phase cases. It suggests that DFT may be used to extrapolate high pressure behaviour of materials beyond the currently possible pressure range, with a robust estimate of the accuracy of the extrapolation based on various DFT implementations.

中文翻译：

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金属冷曲线的第一原理研究

更好的高压实验技术的迅速发展，以及对材料结构特性的高效，准确的密度泛函计算的结合，为推动高压材料的研究提供了新途径，目前该方法主要基于简单的现象学建模。实验结果进入高压状态的进展对现象学方法提出了挑战，可以通过仔细考虑的从头算来解决。我们介绍了几种元素的冷曲线，这些曲线是使用DFT的不同近似值计算的，并将它们与可用的实验数据进行了比较。比较显示在简单的单相和复杂的多相情况下都具有良好的一致性。