Influence of carbon on energetics, electronic structure, and mechanical properties of TiAl alloys
Identifikátory výsledku
Kód výsledku v IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27640%2F21%3A10247678" target="_blank" >RIV/61989100:27640/21:10247678 - isvavai.cz</a>
Nalezeny alternativní kódy
RIV/61989100:27740/21:10247678
Výsledek na webu
<a href="https://iopscience.iop.org/article/10.1088/1367-2630/ac0c98" target="_blank" >https://iopscience.iop.org/article/10.1088/1367-2630/ac0c98</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1088/1367-2630/ac0c98" target="_blank" >10.1088/1367-2630/ac0c98</a>
Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
Influence of carbon on energetics, electronic structure, and mechanical properties of TiAl alloys
Popis výsledku v původním jazyce
The effect of carbon on the structural, electronic, and elastic behavior of the γ phase (L10 structure) of TiAl is investigated. The calculated enthalpy of formation at zero temperature indicates that carbon atoms favor to occupy rather interstitial than substitutional positions. The computed solubility of carbon in the stoichiometric γ phase is very low, in agreement with experimental findings. However, it is significantly enhanced for the Ti-rich alloy and when located inside Ti6 octahedra. Mechanical properties such as Cauchy pressure, elastic anisotropy, Young's modulus, as well as Pugh and Poisson ratios of stoichiometric and off-stoichiometric compositions are analyzed as a function of carbon concentration and its location. As a general trend, we obtain that below a concentration of 3 at.%, carbon plays a minor role in changing the ductile behavior of γ-TiAl. A slight increase in ductility is found in the Ti-rich γα phase if either located in the Ti-plane (Ti4Al2 octahedral site) or in a Ti6 octahedra.
Název v anglickém jazyce
Influence of carbon on energetics, electronic structure, and mechanical properties of TiAl alloys
Popis výsledku anglicky
The effect of carbon on the structural, electronic, and elastic behavior of the γ phase (L10 structure) of TiAl is investigated. The calculated enthalpy of formation at zero temperature indicates that carbon atoms favor to occupy rather interstitial than substitutional positions. The computed solubility of carbon in the stoichiometric γ phase is very low, in agreement with experimental findings. However, it is significantly enhanced for the Ti-rich alloy and when located inside Ti6 octahedra. Mechanical properties such as Cauchy pressure, elastic anisotropy, Young's modulus, as well as Pugh and Poisson ratios of stoichiometric and off-stoichiometric compositions are analyzed as a function of carbon concentration and its location. As a general trend, we obtain that below a concentration of 3 at.%, carbon plays a minor role in changing the ductile behavior of γ-TiAl. A slight increase in ductility is found in the Ti-rich γα phase if either located in the Ti-plane (Ti4Al2 octahedral site) or in a Ti6 octahedra.
Klasifikace
Druh
J<sub>imp</sub> - Článek v periodiku v databázi Web of Science
CEP obor
—
OECD FORD obor
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Návaznosti výsledku
Projekt
Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.
Návaznosti
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Ostatní
Rok uplatnění
2021
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název periodika
NEW JOURNAL OF PHYSICS
ISSN
1367-2630
e-ISSN
—
Svazek periodika
23
Číslo periodika v rámci svazku
July 2021
Stát vydavatele periodika
DE - Spolková republika Německo
Počet stran výsledku
16
Strana od-do
073048
Kód UT WoS článku
000679535400001
EID výsledku v databázi Scopus
2-s2.0-85112634632