10.17632/N54VR2KWX8.1
Liao, Mingqing
Mingqing
Liao
Elastic3rd: A tool for calculating third-order elastic constants from first-principles calculations
Mendeley
2021
Dataset
Condensed Matter Physics
FOS: Physical sciences
FOS: Physical sciences
Elasticity
Computational Physics
Liu, Yong
Yong
Liu
Shang, Shun-Li
Shun-Li
Shang
Zhou, Fei
Fei
Zhou
Qu, Nan
Nan
Qu
Chen, Yichuan
Yichuan
Chen
Lai, Zhonghong
Zhonghong
Lai
Liu, Zi-Kui
Zi-Kui
Liu
Zhu, Jingchuan
Jingchuan
Zhu
2021-01-07
10.1016/j.cpc.2020.107777
10.17632/n54vr2kwx8
GNU Public License Version 3
The third-order elastic constants (TOECs) are fundamental to describe crystal’s nonlinear response to stress, and can be applied to explore anharmonic properties of crystals such as Grüneisen parameters, thermal expansion coefficient, and the effect of pressure on second-order elastic constants (SOECs). Here, we report an open-source python package, Elastic3rd, which is able to calculate the SOECs and TOECs using the strain–energy method for crystals with any symmetry from first-principles calculations. An algorithm to generate necessary strain modes and the corresponding coefficients for a given symmetry is proposed. These strain modes are then applied to the fully relaxed structure to generate the deformed structures. The total energies of the strained structures are calculated by a chosen first-principles code, and the SOECs and TOECs are determined by fitting the resulted strain–energy data. The present code has been validated by several case studies of C, Si and Mg, and the case of MnP4 shows the ability for low-symmetry crystals.