Temperature-dependent impact of antiphase boundaries on properties of Fe3Al

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F22%3A00562427" target="_blank" >RIV/68081723:_____/22:00562427 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216305:26620/22:PU147196 RIV/00216224:14310/22:00128034

Výsledek na webu

<a href="https://www.sciencedirect.com/science/article/pii/S0966979522002874?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0966979522002874?via%3Dihub</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.intermet.2022.107746" target="_blank" >10.1016/j.intermet.2022.107746</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Temperature-dependent impact of antiphase boundaries on properties of Fe3Al

Popis výsledku v původním jazyce

We have performed a quantum-mechanical study of the influence of antiphase boundaries (APBs) on the temperature dependence of selected materials properties of Fe3Al. We show that the studied APBs very strongly affect thermal vibrations of Fe3Al and reduce the width of the band gap in phonon frequencies. Our results also show that the Fe3Al with APBs exhibits higher volumetric thermal expansion than the defect-free Fe3Al. The computed free energy of APBs is found to be strongly temperature-dependent. It is lower than the static-lattice temperature-independent APB energy and the reduction is enhanced by increasing temperature (to 76% at T = 700 K). We have also addressed the discrepancy between the experimental bulk modulus and previous theoretical results obtained for the defect-free Fe3Al. Due to the presence of APBs, the bulk modulus is reduced from the value of 173 GPa, that corresponds to the defect-free Fe3Al, to 153 GPa, i.e. very close to the experimental value of 147 GPa (at T = 0 K). Our study illustrates the impact of extended defects on the elastic properties of Fe3Al and indicates that the studied APBs elastically soften Fe3Al.

Název v anglickém jazyce

Temperature-dependent impact of antiphase boundaries on properties of Fe3Al

Popis výsledku anglicky

We have performed a quantum-mechanical study of the influence of antiphase boundaries (APBs) on the temperature dependence of selected materials properties of Fe3Al. We show that the studied APBs very strongly affect thermal vibrations of Fe3Al and reduce the width of the band gap in phonon frequencies. Our results also show that the Fe3Al with APBs exhibits higher volumetric thermal expansion than the defect-free Fe3Al. The computed free energy of APBs is found to be strongly temperature-dependent. It is lower than the static-lattice temperature-independent APB energy and the reduction is enhanced by increasing temperature (to 76% at T = 700 K). We have also addressed the discrepancy between the experimental bulk modulus and previous theoretical results obtained for the defect-free Fe3Al. Due to the presence of APBs, the bulk modulus is reduced from the value of 173 GPa, that corresponds to the defect-free Fe3Al, to 153 GPa, i.e. very close to the experimental value of 147 GPa (at T = 0 K). Our study illustrates the impact of extended defects on the elastic properties of Fe3Al and indicates that the studied APBs elastically soften Fe3Al.

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

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2022

Kód důvěrnosti údajů

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

Název periodika

Intermetallics

ISSN

0966-9795

e-ISSN

1879-0216

Svazek periodika

151

Číslo periodika v rámci svazku

DEC

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

7

Strana od-do

107746

Kód UT WoS článku

000909851000004

EID výsledku v databázi Scopus

2-s2.0-85140142897