MAELAS 2.0: a new version of a computer program for the calculation of magneto-elastic properties

DOI10.1016/J.CPC.2021.108197zbMATH Open1516.74107arXiv2106.03624MaRDI QIDQ6156972FDOQ6156972

Author name not available (Why is that?)

Publication date: 19 June 2023

Published in: Computer Physics Communications (Search for Journal in Brave)

Abstract: MAELAS is a computer program for the calculation of magnetocrystalline anisotropy energy, anisotropic magnetostrictive coefficients and magnetoelastic constants in an automated way. The method originally implemented in version 1.0 of MAELAS was based on the length optimization of the unit cell, proposed by Wu and Freeman, to calculate the anisotropic magnetostrictive coefficients. We present here a revised and updated version (v2.0) of MAELAS, where we added a new methodology to compute anisotropic magnetoelastic constants from a linear fitting of the energy versus applied strain. We analyze and compare the accuracy of both methods showing that the new approach is more reliable and robust than the one implemented in version 1.0, especially for non-cubic crystal symmetries. This analysis also help us to find that the accuracy of the method implemented in version 1.0 could be improved by using deformation gradients derived from the equilibrium magnetoelastic strain tensor, as well as potential future alternative methods like the strain optimization method. Additionally, we clarify the role of the demagnetized state in the fractional change in length, and derive the expression for saturation magnetostriction for polycrystals with trigonal, tetragonal and orthorhombic crystal symmetry. In this new version, we also fix some issues related to trigonal crystal symmetry found in version 1.0.

Full work available at URL: https://arxiv.org/abs/2106.03624

zbMATH Keywords

anisotropic magnetostrictive coefficientmagnetocrystalline anisotropy energymagnetoelastic constanttrigonal crystal symmetryunit cell length optimization

Mathematics Subject Classification ID

Electromagnetic effects in solid mechanics (74F15) Crystalline structure (74E15) Anisotropy in solid mechanics (74E10) Numerical and other methods in solid mechanics (74S99)

Cites Work

• Title not available (Why is that?)
• Derivation of Magnetostriction and Anisotropic Energies for Hexagonal, Tetragonal, and Orthorhombic Crystals
• MAELAS: MAgneto-ELAStic properties calculation via computational high-throughput approach

Cited In (1)

• MAELAS: MAgneto-ELAStic properties calculation via computational high-throughput approach

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