Počet záznamů: 1
A critical comparative review of generalized gradient approximation: the ground state of Fe3Al as a test case
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SYSNO ASEP 0577989 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název A critical comparative review of generalized gradient approximation: the ground state of Fe3Al as a test case Tvůrce(i) Všianská, M. (CZ)
Friák, Martin (UFM-A) RID, ORCID
Šob, Mojmír (UFM-A) RID, ORCIDCelkový počet autorů 3 Číslo článku 085022 Zdroj.dok. Modelling and Simulation in Materials Science and Engineering. - : Institute of Physics Publishing - ISSN 0965-0393
Roč. 31, č. 8 (2023)Poč.str. 24 s. Jazyk dok. eng - angličtina Země vyd. GB - Velká Británie Klíč. slova electronic structure ; intermetallic compounds ; generalized-gradient approximation ; ground-state crystal structure ; metaGGA Vědní obor RIV BM - Fyzika pevných látek a magnetismus Obor OECD Condensed matter physics (including formerly solid state physics, supercond.) Způsob publikování Omezený přístup Institucionální podpora UFM-A - RVO:68081723 UT WOS 001104977200001 EID SCOPUS 85177592817 DOI https://doi.org/10.1088/1361-651X/ad084c Anotace Quantum-mechanical calculations have become an indispensable tool for computational materials science due to their unprecedented versatility and reliability. Focusing specifically on the Density Functional Theory (DFT), the reliability of its numerous implementations was tested and verified mostly for pure elements. An extensive testing of binaries, ternaries and more-component phases is still rather rare due to a vast configurational space that is nearly infinite already for binaries. Importantly, there are well known cases of theoretical predictions contradicting experiments. In this paper, we analyze the failure of theory to reproduce correctly the ground state of the Fe3Al intermetallic compound. Namely, most exchange-correlation (xc) energies within the generalized gradient approximation (GGA) predict this material in the L12 structure instead of the experimentally found D03 structure. We test the performance of 36 combinations of 6 different GGA parametrizations and 6 different Fe and Al potentials. These combinations are evaluated employing a multi-dimensional multi-criteria descriptor {$\Delta E$, a, {$\mu^{\mathrm{Fe}}$}, {Cij}} consisting of fundamental thermodynamic properties (energy difference $\Delta E$ between the D03 and L12 structures), a structural aspect (lattice parameter a), electronic-structure related magnetic properties (local magnetic moments of Fe atoms {$\mu^{\mathrm{Fe}}$}) and elastic properties (a complete set of second-order elastic constants {Cij}). Considering the thermodynamic stability as the most critical aspect, we identify the Perdew–Wang (1991) GGA xc-functional parametrization as the optimum for describing the electronic structure of the Fe3Al compound. Pracoviště Ústav fyziky materiálu Kontakt Yvonna Šrámková, sramkova@ipm.cz, Tel.: 532 290 485 Rok sběru 2024 Elektronická adresa https://iopscience.iop.org/article/10.1088/1361-651X/ad084c
Počet záznamů: 1