What is the true ground state of intermetallic compound Fe3Al?

J 2024

What is the true ground state of intermetallic compound Fe3Al?

VŠIANSKÁ, Monika a Mojmír ŠOB

Základní údaje

Originální název

What is the true ground state of intermetallic compound Fe3Al?

Autoři

VŠIANSKÁ, Monika a Mojmír ŠOB

Vydání

SOLID STATE SCIENCES, FRANCE, ELSEVIER, 2024, 1293-2558

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10302 Condensed matter physics

Stát vydavatele

Nizozemské království

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 3.300

Označené pro přenos do RIV

Ano

Kód RIV

RIV/00216224:14310/24:00138830

Organizační jednotka

Přírodovědecká fakulta

Klíčová slova anglicky

2-structure; Ab-initio electronic structure calculations; Exchange correlation energy; Generalized gradient approximations; Ground-state structures; High-energy barriers

Štítky

14313010, rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 12. 3. 2025 11:05, Mgr. Marie Novosadová Šípková, DiS.

Anotace

V originále

We discuss recent doubts about the true ground-state (GS) structure of the intermetallic compound Fe3Al. It seems that it should be the D0(3) structure (observed experimentally), but there are some considerations that, perhaps, D0(3) might be a high-temperature (>400 K) structure and the GS at 0 K might be the L1(2) 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 L1(2) 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 L1(2) and some of them D0(3) 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 r(2)SCAN(-L) representing a higher rung of the Jacob's ladder. It turns out that also here some meta-GGAs lead to L1(2) and some others to D0(3) 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.

Návaznosti

90140, velká výzkumná infrastruktura

Název: e-INFRA CZ

90254, velká výzkumná infrastruktura

Název: e-INFRA CZ II

Citovat

VŠIANSKÁ, Monika a Mojmír ŠOB. What is the true ground state of intermetallic compound Fe3Al? SOLID STATE SCIENCES. FRANCE: ELSEVIER, 2024, roč. 157, NOV, s. 107709-107712. ISSN 1293-2558. Dostupné z: https://doi.org/10.1016/j.solidstatesciences.2024.107709.

@article{2476090,
   author = {Všianská, Monika and Šob, Mojmír},
   article_location = {FRANCE},
   article_number = {NOV},
   doi = {https://doi.org/10.1016/j.solidstatesciences.2024.107709},
   keywords = {2-structure; Ab-initio electronic structure calculations; Exchange correlation energy; Generalized gradient approximations; Ground-state structures; High-energy barriers},
   language = {eng},
   issn = {1293-2558},
   journal = {SOLID STATE SCIENCES},
   title = {What is the true ground state of intermetallic compound Fe3Al?},
   url = {https://www.sciencedirect.com/science/article/pii/S1293255824002747?via%3Dihub},
   volume = {157},
   year = {2024}
}

TY  - JOUR
ID  - 2476090
AU  - Všianská, Monika - Šob, Mojmír
PY  - 2024
TI  - What is the true ground state of intermetallic compound Fe3Al?
JF  - SOLID STATE SCIENCES
VL  - 157
IS  - NOV
SP  - 107709
EP  - 107709
PB  - ELSEVIER
SN  - 12932558
KW  - 2-structure
KW  - Ab-initio electronic structure calculations
KW  - Exchange correlation energy
KW  - Generalized gradient approximations
KW  - Ground-state structures
KW  - High-energy barriers
UR  - https://www.sciencedirect.com/science/article/pii/S1293255824002747?via%3Dihub
N2  - We discuss recent doubts about the true ground-state (GS) structure of the intermetallic compound Fe3Al. It seems that it should be the D0(3) structure (observed experimentally), but there are some considerations that, perhaps, D0(3) might be a high-temperature (>400 K) structure and the GS at 0 K might be the L1(2) 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 L1(2) 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 L1(2) and some of them D0(3) 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 r(2)SCAN(-L) representing a higher rung of the Jacob's ladder. It turns out that also here some meta-GGAs lead to L1(2) and some others to D0(3) 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.
ER  -

VŠIANSKÁ, Monika a Mojmír ŠOB. What is the true ground state of intermetallic compound Fe3Al? \textit{SOLID STATE SCIENCES}. FRANCE: ELSEVIER, 2024, roč.~157, NOV, s.~107709-107712. ISSN~1293-2558. Dostupné z: https://doi.org/10.1016/j.solidstatesciences.2024.107709.

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