What is the true ground state of intermetallic compound Fe3Al?

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F24%3A00598989" target="_blank" >RIV/68081723:_____/24:00598989 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216224:14310/24:00138830

Výsledek na webu

<a href="https://www.sciencedirect.com/science/article/pii/S1293255824002747?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S1293255824002747?via%3Dihub</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.solidstatesciences.2024.107709" target="_blank" >10.1016/j.solidstatesciences.2024.107709</a>

Jazyk výsledku

angličtina

Název v původním jazyce

What is the true ground state of intermetallic compound Fe3Al?

Popis výsledku v původním jazyce

We discuss recent doubts about the true ground-state (GS) structure of the intermetallic compound Fe3Al. It seems that it should be the D03 structure (observed experimentally), but there are some considerations that, perhaps, D03 might be a high-temperature (>400 K) structure and the GS at 0 K might be the L12 structure because there might be a high energy barrier between both structures and, when the temperature is lowered, the system is not able to transform into the (perhaps) lower-energy L12 structure. To elucidate this problem, we re-interpret our recent extended ab initio electronic structure calculations for Fe3Al performed with the help of the VASP code and using various exchange-correlation energies within the generalized gradient approximation (GGA). Regrettably, some calculations provide the L12 and some of them D03 as the GS structure. To resolve this question, we performed further calculations testing 9 frequently applied metaGGAs, such as TPSS, revTPSS, M06-L, SCAN(-L), rSCAN(-L) and r2SCAN(-L) representing a higher rung of the Jacob's ladder. It turns out that also here some meta-GGAs lead to L12 and some others to D03 GS structure and, again, we cannot decide. In this way, the present results represent the very first step on the way to understand the energetics of the Fe3Al compound and its ground state. We hope they may motivate future theoretical and experimental work in this direction.

Název v anglickém jazyce

What is the true ground state of intermetallic compound Fe3Al?

Popis výsledku anglicky

We discuss recent doubts about the true ground-state (GS) structure of the intermetallic compound Fe3Al. It seems that it should be the D03 structure (observed experimentally), but there are some considerations that, perhaps, D03 might be a high-temperature (>400 K) structure and the GS at 0 K might be the L12 structure because there might be a high energy barrier between both structures and, when the temperature is lowered, the system is not able to transform into the (perhaps) lower-energy L12 structure. To elucidate this problem, we re-interpret our recent extended ab initio electronic structure calculations for Fe3Al performed with the help of the VASP code and using various exchange-correlation energies within the generalized gradient approximation (GGA). Regrettably, some calculations provide the L12 and some of them D03 as the GS structure. To resolve this question, we performed further calculations testing 9 frequently applied metaGGAs, such as TPSS, revTPSS, M06-L, SCAN(-L), rSCAN(-L) and r2SCAN(-L) representing a higher rung of the Jacob's ladder. It turns out that also here some meta-GGAs lead to L12 and some others to D03 GS structure and, again, we cannot decide. In this way, the present results represent the very first step on the way to understand the energetics of the Fe3Al compound and its ground state. We hope they may motivate future theoretical and experimental work in this direction.

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

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2024

Kód důvěrnosti údajů

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

Název periodika

Solid State Sciences

ISSN

1293-2558

e-ISSN

1873-3085

Svazek periodika

157

Číslo periodika v rámci svazku

Nov

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

4

Strana od-do

107709

Kód UT WoS článku

001327062600001

EID výsledku v databázi Scopus

2-s2.0-85204796180