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

Result code in 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>

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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

Czech name

—

Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

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

Project

<a href="/en/project/LM2015069" target="_blank" >LM2015069: Infrastructure for Study and Application of Advanced Materials</a><br>

Continuities

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

Publication year

2019

Confidentiality

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

Name of the periodical

Materials

ISSN

1996-1944

e-ISSN

—

Volume of the periodical

12

Issue of the periodical within the volume

23

Country of publishing house

CH - SWITZERLAND

Number of pages

16

Pages from-to

3954

UT code for WoS article

000510178700150

EID of the result in the Scopus database

2-s2.0-85075858399