Angel Ross, Mazzucchelli Mattia, Gonzalez-Platas Javier, Alvaro Matteo
IGG, CNR, Via G. Gradenigo, 6, Padova, Padova I-35131, Italy.
Mainz Institute of Multiscale Modeling and Institute of Geosciences, Johannes-Gutenberg University of Mainz, J.-J.-Becher-Weg 21, Mainz D-55128, Germany.
J Appl Crystallogr. 2021 Oct 27;54(Pt 6):1621-1630. doi: 10.1107/S1600576721009092. eCollection 2021 Dec 1.
A method for the self-consistent description of the large variations of unit-cell parameters of crystals with pressure and temperature is presented. It employs linearized versions of equations of state (EoSs) together with constraints to ensure internal consistency. The use of polynomial functions to describe the variation of the unit-cell angles in monoclinic and triclinic crystals is compared with the method of deriving them from linearized EoSs for spacings. The methods have been implemented in the Fortran subroutine library. The unit-cell parameters and the compressibility and thermal expansion tensors of crystals can be calculated from the linearized EoSs in an internally consistent manner in a new utility in the program, which is available as freeware at http://www.rossangel.net.
提出了一种自洽描述晶体晶胞参数随压力和温度大幅变化的方法。该方法采用状态方程（EoS）的线性化形式并结合约束条件以确保内部一致性。将用多项式函数描述单斜晶系和三斜晶系晶体中晶胞角度变化的方法与从线性化EoS推导间距的方法进行了比较。这些方法已在Fortran子程序库中实现。晶体的晶胞参数以及压缩性和热膨胀张量可以通过该程序中的一个新实用工具，以内部一致的方式根据线性化EoS进行计算，该实用工具可在http://www.rossangel.net上作为免费软件获取。
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