A Quantum–Mechanical Study of Clean and Cr–Segregated Antiphase Boundaries in Fe3Aln

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F19%3A00517184" target="_blank" >RIV/68081723:_____/19:00517184 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1016/j.dib.2019.104592" target="_blank" >https://doi.org/10.1016/j.dib.2019.104592</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3390/ma12233954" target="_blank" >10.3390/ma12233954</a>

Jazyk výsledku

angličtina

Název v původním jazyce

A Quantum–Mechanical Study of Clean and Cr–Segregated Antiphase Boundaries in Fe3Aln

Popis výsledku v původním jazyce

We present a quantum-mechanical study of thermodynamic, structural, elastic, and magnetic properties of selected antiphase boundaries (APBs) in Fe3Al with the D03 crystal structure with and without Cr atoms. The computed APBs are sharp (not thermal), and they have {001} crystallographic orientation. They are characterized by a mutual shift of grains by 1/2h100ia where a is the lattice parameter of a cube-shaped 16-atom elementary cell of Fe3Al, i.e., they affect the next nearest neighbors (APB-NNN type, also called APB-D03). Regarding clean APBs in Fe3Al, the studied ones have only a very minor impact on the structural and magnetic properties, including local magnetic moments, and the APB energy is rather low, about 80±25 mJ/m2. Interestingly, they have a rather strong impact on the anisotropic (tensorial) elastic properties with the APB-induced change from a cubic symmetry to a tetragonal one, which is sensitively reflected by the directional dependence of linear compressibility. The Cr atoms have a strong impact on magnetic properties and a complex influence on the energetics of APBs. In particular, the Cr atoms in Fe3Al exhibit clustering tendencies even in the presence of APBs and cause a transition from a ferromagnetic (Cr-free Fe3Al) into a ferrimagneticstate. The Fe atoms with Cratoms in their first coordination shell have their local atomic magnetic moments reduced. This reduction is synergically enhanced (to the point when Fe atomsareturnednon-magnetic)whentheinfluenceofclusteringofCratomsiscombinedwithAPBs, which offer specific atomic environments not existing in the APB-free bulk Fe3Al. The impact of Cr atoms on APB energies in Fe3Al is found to be ambiguous, including reduction, having a negligible influence or increasing APB energies depending on the local atomic configuration of Cr atoms, as well as their concentration.n

Název v anglickém jazyce

A Quantum–Mechanical Study of Clean and Cr–Segregated Antiphase Boundaries in Fe3Aln

Popis výsledku anglicky

We present a quantum-mechanical study of thermodynamic, structural, elastic, and magnetic properties of selected antiphase boundaries (APBs) in Fe3Al with the D03 crystal structure with and without Cr atoms. The computed APBs are sharp (not thermal), and they have {001} crystallographic orientation. They are characterized by a mutual shift of grains by 1/2h100ia where a is the lattice parameter of a cube-shaped 16-atom elementary cell of Fe3Al, i.e., they affect the next nearest neighbors (APB-NNN type, also called APB-D03). Regarding clean APBs in Fe3Al, the studied ones have only a very minor impact on the structural and magnetic properties, including local magnetic moments, and the APB energy is rather low, about 80±25 mJ/m2. Interestingly, they have a rather strong impact on the anisotropic (tensorial) elastic properties with the APB-induced change from a cubic symmetry to a tetragonal one, which is sensitively reflected by the directional dependence of linear compressibility. The Cr atoms have a strong impact on magnetic properties and a complex influence on the energetics of APBs. In particular, the Cr atoms in Fe3Al exhibit clustering tendencies even in the presence of APBs and cause a transition from a ferromagnetic (Cr-free Fe3Al) into a ferrimagneticstate. The Fe atoms with Cratoms in their first coordination shell have their local atomic magnetic moments reduced. This reduction is synergically enhanced (to the point when Fe atomsareturnednon-magnetic)whentheinfluenceofclusteringofCratomsiscombinedwithAPBs, which offer specific atomic environments not existing in the APB-free bulk Fe3Al. The impact of Cr atoms on APB energies in Fe3Al is found to be ambiguous, including reduction, having a negligible influence or increasing APB energies depending on the local atomic configuration of Cr atoms, as well as their concentration.n

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/LM2015069" target="_blank" >LM2015069: Infrastruktura pro studium a aplikaci pokročilých materiálů</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2019

Kód důvěrnosti údajů

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

Název periodika

Materials

ISSN

1996-1944

e-ISSN

—

Svazek periodika

12

Číslo periodika v rámci svazku

23

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

16

Strana od-do

3954

Kód UT WoS článku

000510178700150

EID výsledku v databázi Scopus

2-s2.0-85075858399