EosFit7c and a Fortran module (library) for equation of state calculations
EosFit7c and a Fortran module (library) for equation of state calculations
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DOI：
10.1515/zkri-2013-1711
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发表时间：
2014-01-01
影响因子：
1.2
通讯作者：
Alvaro, Matteo
中科院分区：
文献类型：
--
作者：
Angel, Ross J.;Gonzalez-Platas, Javier;Alvaro, Matteo
回顾了固体线弹性理论与其状态方程 (EoS) 之间的关系，以及常用的等温 EoS、热膨胀模型和 P-V-T EoS 类型。推出了一个新的控制台程序 EosFit7c。它对体积和线性等温数据、等压数据和 P-T 数据执行 EoS 计算和拟合。在所有 EoS 公式中，线性数据的处理方式是对数量进行立方并将其视为体积。 EoS 与数据的最小二乘拟合包含同时对 P、V 和 T 中的测量不确定性进行拟合加权的选项。 EosFit7c 程序是使用用于 EoS 计算和操作的新子例程库构建的，以 Fortran 语言编写。该库已作为模块 cfml_eos 合并到公开可用的 CrysFML 库中。该模块可处理 Murnaghan、Tait、Birch-Murnaghan、Vinet 和 Natural Strain EoS。对于 P-V-T 计算，任何等温 EoS 都可以与各种已发布的热膨胀模型（包括热压力模型）相结合。整个库已针对其他软件和 EoS 的从头开始重新推导进行了重新验证，该重新推导发现了某些 EoS 的已发布公式中的一些小错误。
The relationship between linear elasticity theory of solids and their equations of state (EoS) is reviewed, along with the commonly-used types of isothermal EoS, thermal expansion models, and P-V-T EoS. A new console program, EosFit7c, is presented. It performs EoS calculations and fitting for both volume and linear isothermal data, isobaric data and P-T data. Linear data is handled by cubing the quantities and treating them as volumes in all EoS formulations. Least-squares fitting of EoS to data incorporates the option to weight the fit with the measurement uncertainties in P, V and T simultaneously. The EosFit7c program is built with a new library of subroutines for EoS calculations and manipulation, written in Fortran. The library has been incorporated as a module, cfml_eos, in the publicly-available CrysFML library. The module handles Murnaghan, Tait, Birch-Murnaghan, Vinet, and Natural Strain EoS. For P-V-T calculations any of these isothermal EoS can be combined with a variety of published thermal expansion models, including a model of thermal pressure. The entire library has been revalidated against other software and against an ab-initio re-derivation of the EoS, which identified a number of small errors in published formulae for some EoS.