发表机构
R3 Institute for Newly-Emerging Science Design, Osaka University; Department of Material Science, Graduate School of Science, University of Hyogo（大阪大学新兴科学设计研究院; 兵库大学理学研究科材料科学系）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
本文通过密度泛函理论计算，研究了过渡金属在高达400 GPa压力下原子体积系统学的演化，发现抛物线趋势转变为类三次方行为，归因于bcc金属的高可压缩性。
AI 中文摘要
我们利用密度泛函理论计算，研究了在高达400 GPa的极端压缩条件下，过渡金属中原子体积对原子序数众所周知的抛物线依赖关系的演化。我们的结果表明，环境压力下的抛物线趋势在高压下转变为特征性的类三次方行为。这种演化归因于bcc过渡金属较高的可压缩性，其与总能相对较大的增加相关。本文的发现与先前的实验观测和第一性原理计算结果进行了讨论。
英文摘要
We investigated the evolution of the well-known parabolic dependence of atomic volume on atomic number in transition metals under extreme compression at pressures up to 400 GPa using density functional theory calculations. Our results reveal that the ambient-pressure parabolic trend transforms into a characteristic cubic-like behavior at high pressures. This evolution is attributed to the higher compressibility of bcc transition metals associated with comparatively large increases in the total energy. The present findings are discussed in relation to previous experimental observations and first-principles calculations.
Comments9 pages, 2 figures
