MAELAS 2.0: A new version of a computer program for the calculation of magneto-elastic properties
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27640%2F22%3A10248067" target="_blank" >RIV/61989100:27640/22:10248067 - isvavai.cz</a>
Alternative codes found
RIV/61989100:27740/22:10248067
Result on the web
<a href="https://doi.org/10.1016/j.cpc.2021.108197" target="_blank" >https://doi.org/10.1016/j.cpc.2021.108197</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.cpc.2021.108197" target="_blank" >10.1016/j.cpc.2021.108197</a>
Alternative languages
Result language
angličtina
Original language name
MAELAS 2.0: A new version of a computer program for the calculation of magneto-elastic properties
Original language description
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 helps us 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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Computer Physics Communications
ISSN
0010-4655
e-ISSN
1879-2944
Volume of the periodical
271
Issue of the periodical within the volume
February
Country of publishing house
US - UNITED STATES
Number of pages
27
Pages from-to
108197
UT code for WoS article
000720461800014
EID of the result in the Scopus database
2-s2.0-85117949334