A critical comparative review of generalized gradient approximation: the ground state of Fe3Al as a test case

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F23%3A00577989" target="_blank" >RIV/68081723:_____/23:00577989 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216224:14310/23:00132487

Výsledek na webu

<a href="https://iopscience.iop.org/article/10.1088/1361-651X/ad084c" target="_blank" >https://iopscience.iop.org/article/10.1088/1361-651X/ad084c</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1088/1361-651X/ad084c" target="_blank" >10.1088/1361-651X/ad084c</a>

Jazyk výsledku

angličtina

Název v původním jazyce

A critical comparative review of generalized gradient approximation: the ground state of Fe3Al as a test case

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

A critical comparative review of generalized gradient approximation: the ground state of Fe3Al as a test case

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

<a href="/cs/project/LM2018140" target="_blank" >LM2018140: e-Infrastruktura CZ</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2023

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Modelling and Simulation in Materials Science and Engineering

ISSN

0965-0393

e-ISSN

1361-651X

Svazek periodika

31

Číslo periodika v rámci svazku

8

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

24

Strana od-do

085022

Kód UT WoS článku

001104977200001

EID výsledku v databázi Scopus

2-s2.0-85177592817