发表机构
Institute of Solid State Chemistry, Ural Branch of RAS（俄罗斯科学院乌拉尔分校固体化学研究所）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
本文提出一种改进的Murnaghan状态方程，通过简单修改增强其高压适用性，显著扩展了可靠拟合从头计算及实验数据（如U(V)和V-P数据）的压力范围，性能优于或至少不逊于Vinet、Birch-Murnaghan和Mao方程。
AI 中文摘要
本文简要概述了已知的固体等温状态方程及其构建的理论背景，重点关注广泛使用的Murnaghan方程。由于后者适用范围有限，无法同时可靠地再现近平衡态和高压区域，本文提出了一种简单但相当有效的改进方法。所建议的修改有利于其在高压下的适用性，从而显著扩大可靠再现实验或计算数据的范围。所提出的改进方程已用于拟合从头计算获得的U(V)数据，以及代表性固体样品的实验V-P数据。与普通Murnaghan方程相比，它显示出显著优势，扩展了计算数据可被可信再现的范围（从平衡态到比普通方程所能达到的压力明显更高的区域）。至于实验数据的拟合，在所呈现的示例中，所提出的改进Murnaghan方程至少不逊于其他知名方程（Vinet、Birch-Murnaghan、Mao）。文中还讨论了拟合过程的某些方面，以及以各种形式获得所提出状态方程的一些替代方法。
英文摘要
The paper presents the brief overview of known isothermal equations of state for solids and of theoretical background to construct them, focusing on widely used Murnaghan equation. Since the latter has a limited range of application, failing to reproduce reliably both near-equilibrium and high-pressure regions simultaneously, the paper proposes simple, but rather efficient way to improve it. The suggested modification favors its applicability at high pressures, allowing to expand considerably the region of reliable reproducing of experimental or computational data. The proposed improved equation has been tested in fitting of U(V) data, obtained within ab initio computations, as well as of experimental V-P data for a representative selection of solids. In comparison with ordinary Murnaghan equation, it has found significant advantages, extending the range, where the computational data may be reproduced trustworthy (from the equilibrium state to the pressures, appreciably higher, the ordinary equation could). As for the fitting of experimental data, the proposed improved Murnaghan equation reproduces them, in the presented examples, at least not worse than other well-known equations (Vinet, Birch-Murnaghan, Mao) do. Some aspects of fitting process, as well as some alternative approaches to obtain the proposed equation of state in various forms are also discussed.
Comments53 pages, 6 figures
Journal refComputational Condensed Matter 49 (2026) e01429
DOI：10.1016/j.cocom.2026.e01429
