AELAS: Automatic ELAStic property derivations via high-throughput first-principles computation

作者：Zhang, S. H.; Zhang, R. F.^*

来源：Computer Physics Communications, 2017, 220: 403-416.

DOI：10.1016/j.cpc.2017.07.020

• Elastic properties
• High-throughput computation
• First-principles calculation
• Two-dimensional materials

The elastic properties are fundamental and important for crystalline materials as they relate to other mechanical properties, various thermodynamic qualities as well as some critical physical properties. However, a complete set of experimentally determined elastic properties is only available for a small subset of known materials, and an automatic scheme for the derivations of elastic properties that is adapted to high-throughput computation is much demanding. In this paper, we present the AELAS code, an automated program for calculating second-order elastic constants of both two-dimensional and three-dimensional single crystal materials with any symmetry, which is designed mainly for high throughput first-principles computation. Other derivations of general elastic properties such as Young's, bulk and shear moduli as well as Poisson's ratio of polycrystal materials, Pugh ratio, Cauchy pressure, elastic anisotropy and elastic stability criterion, are also implemented in this code. The implementation of the code has been critically validated by a lot of evaluations and tests on a broad class of materials including two-dimensional and three-dimensional materials, providing its efficiency and capability for high-throughput screening of specific materials with targeted mechanical properties.
Program summary
Program title: AELAS
Program Files doi: http://dx.doi.org/10.17632/f8fwg4j9tw.1
Licensing provisions: BSD 3-Clause
Programming language: Fortran
Nature of problem: To automate the calculations of second-order elastic constants and the derivations of other elastic properties for two-dimensional and three-dimensional materials with any symmetry via high-throughput first-principles computation.
Solution method: The space-group number is firstly determined by the SPGLIB code [1] and the structure is then redefined to unit cell with IEEE-format [2]. Secondly, based on the determined space group number, a set of distortion modes is automatically specified and the distorted structure files are generated. Afterwards, the total energy for each distorted structure is calculated by the first-principles codes, e.g. VASP [3]. Finally, the second-order elastic constants are determined from the quadratic coefficients of the polynomial fitting of the energies vs strain relationships and other elastic properties are accordingly derived.
References
[1] http://atztogo.github.io/spglib/.
[2] A. Meitzler, H.F. Tiersten, A.W. Warner, D. Berlincourt, G.A. Couqin, F.S. Welsh III, IEEE standard on piezoelectricity, Society, 1988.
[3] G. Kresse, J. Furthmilller, Phys. Rev. B 54 (1996) 11169.

• 出版日期2017-11
• 单位北京航空航天大学