Interplay between effect of Mo and chemical disorder on the stability of ?/?o-TiAl phase

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27740%2F15%3A86096619" target="_blank" >RIV/61989100:27740/15:86096619 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61989100:27640/15:86096619

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.intermet.2015.03.001" target="_blank" >http://dx.doi.org/10.1016/j.intermet.2015.03.001</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.intermet.2015.03.001" target="_blank" >10.1016/j.intermet.2015.03.001</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Interplay between effect of Mo and chemical disorder on the stability of ?/?o-TiAl phase

Popis výsledku v původním jazyce

The effect of Mo and chemical disorder on chemical, mechanical and dynamical phase stability of ?(bcc)/?o (B2)-TiAl is studied using Density Functional Theory. The ordered ?o structure has more negative energy of formation, hence it is chemically more stable than the disordered ? structure. Our calculations further suggest that the ordered structure is mechanically unstable for Mo concentrations View the MathML source<ALMOST EQUAL TO4at.%. Surprisingly, the disordered ? phase is found to be mechanicallystable regardless the Mo content. It is therefore concluded that the chemical disorder and the Mo alloying play a similar role in the stabilisation of ?/?o-TiAl. This trend is further confirmed by studying phonon and electronic density of states. Finally, the ordered ?o structure is shown to sit in a saddle point of a potential energy surface. A barrier-less transformation path ?oRIGHTWARDS ARROW? exists, allowing for a spontaneous transformation from the symmetry stabilised ?o to the g

Název v anglickém jazyce

Interplay between effect of Mo and chemical disorder on the stability of ?/?o-TiAl phase

Popis výsledku anglicky

The effect of Mo and chemical disorder on chemical, mechanical and dynamical phase stability of ?(bcc)/?o (B2)-TiAl is studied using Density Functional Theory. The ordered ?o structure has more negative energy of formation, hence it is chemically more stable than the disordered ? structure. Our calculations further suggest that the ordered structure is mechanically unstable for Mo concentrations View the MathML source<ALMOST EQUAL TO4at.%. Surprisingly, the disordered ? phase is found to be mechanicallystable regardless the Mo content. It is therefore concluded that the chemical disorder and the Mo alloying play a similar role in the stabilisation of ?/?o-TiAl. This trend is further confirmed by studying phonon and electronic density of states. Finally, the ordered ?o structure is shown to sit in a saddle point of a potential energy surface. A barrier-less transformation path ?oRIGHTWARDS ARROW? exists, allowing for a spontaneous transformation from the symmetry stabilised ?o to the g

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BE - Teoretická fyzika

OECD FORD obor

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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)

Rok uplatnění

2015

Kód důvěrnosti údajů

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

Název periodika

Intermetallics

ISSN

0966-9795

e-ISSN

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Svazek periodika

61

Číslo periodika v rámci svazku

2015

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

6

Strana od-do

85-90

Kód UT WoS článku

000353744400015

EID výsledku v databázi Scopus

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