4.7 Article

A high-efficient strain-stress method for calculating higher-order elastic constants from first-principles

Journal

COMPUTER PHYSICS COMMUNICATIONS
Volume 280, Issue -, Pages -

Publisher

ELSEVIER
DOI: 10.1016/j.cpc.2022.108478

Keywords

Third-order elastic constants; Higher-order elastic constants; Strain-stress method; First-principles; Efficiency; Extension

Funding

  1. China Scholarship Council [201906120187]
  2. Startup Foundation of Jiangsu University of Science and Technology [202100000135]
  3. China Postdoctoral Science Foundation [2019M651281]

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In this paper, a general and efficient strain-stress method (SSM) is proposed for calculating higher-order elastic constants (HOECs) from first-principles. The SSM significantly reduces the required number of strain modes and improves the convergence against maximum strain. An algorithm and an open source code are provided to accelerate the development of calculation tools for HOECs.
Though the method for calculating higher-order elastic constants (HOECs) have a long history, there still exist some unsolved issues (e.g. low efficiency), making the development of HOECs much slower than second-order elastic constants. In this paper, we present a general and efficient strain-stress method (SSM) for calculating HOECs from first-principles. In this method, the required number of strain modes is sharply cut down, which ensures a higher efficiency. The time spent on traditional methods is about 3-5 times that of SSM for calculating TOECs of diamond. By taking the HOECs into consideration, the convergence against maximum strain in SSM gets improved significantly, and the results of diamond, gold and magnesium obtained in SSM agree well with previous calculations by other methods. To accelerate the development of the calculation tools for HOECs, we present an algorithm, as well as an open source code, to deduce the strain modes and corresponding coefficients. Specially, we give an explicit expression of strain modes and corresponding coefficients for calculating TOECs in arbitrary symmetry and fifth -order elastic constants in CI (Laue group) symmetry. In addition, we make some extension, e.g. high -accurate numerical differentiation formula, of some existing methods. (C) 2022 Elsevier B.V. All rights reserved.

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