MR016-0004
Cij: A Python package for quasiharmonic thermoelasticity

Wednesday, 16 December 2020
Poster
Chenxing Luo1, Zhongqing Wu2, Wenzhong Wang3 and Renata Wentzcovitch1,4, (1)Columbia University in the City of New York, Department of Applied Physics and Applied Mathematics, New York, NY, United States, (2)University of Science and Technology of China, Laboratory of Seismology and Physics of Earth’s Interior, School of Earth and Space Sciences, Hefei, China, (3)University of Science and Technology of China, School of Earth and Space Sciences, Hefei, China, (4)Columbia University in the City of New York, Lamont-Doherty Earth Observatory, Earth and Environmental Sciences, Applied Physics and Applied Mathematics Department, Palisades, NY, United States
Abstract:
The Wu-Wenzcovitch semi-analytical method (SAM-Cij) [1] provides a concise and predictive formalism for thermoelasticity of crystalline materials at high pressures and temperatures (high-PT). In conjunction with ab-initiocalculations to compute static elasticity and phonons, this approach has been successfully applied to predict high-PT elastic properties of many mantle minerals with different symmetries from cubic (e.g., grossular) to monoclinic (e.g., diopside) systems [2]. Thermoelastic properties obtained with this method have played a profound role in understanding the 1-D composition and structure of the deep Earth and the origin of seismic heterogeneities in the local regions.

Here we introduce the Cij package, a Python implementation of the SAM-Cij method. With this package, a calculation run can be initiated from a single command and is fully-configurable from an individual settings file. This feature allows thermoelasticity calculations to be easily integrated as a component of a high-throughput workflow. In addition to the command-line interface, this code also provides intuitive Python APIs for calculation and plotting.

Research supported by DOE grant DESC0019759.

[1] Z. Wu and R. M. Wentzcovitch, Phys. Rev. B. 83, 184115 (2011).

[2] F. Zou, Z. Wu, W. Wang, and R. M. Wentzcovitch, J. Geophys. Res. 123, (2018).

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