Theoretical investigations on structural, elastic, thermodynamic and electronic properties of Al<inf>3</inf>Ti and Al<inf>3</inf>V compounds in L1<inf>2</inf> structure under high pressure

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F19%3A00509775" target="_blank" >RIV/68081723:_____/19:00509775 - isvavai.cz</a>

Výsledek na webu

<a href="https://iopscience.iop.org/article/10.1088/2053-1591/aafec0" target="_blank" >https://iopscience.iop.org/article/10.1088/2053-1591/aafec0</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1088/2053-1591/aafec0" target="_blank" >10.1088/2053-1591/aafec0</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Theoretical investigations on structural, elastic, thermodynamic and electronic properties of Al<inf>3</inf>Ti and Al<inf>3</inf>V compounds in L1<inf>2</inf> structure under high pressure

Popis výsledku v původním jazyce

The structural, mechanical, thermodynamic and electronic properties of intermetallic compounds Al3Ti and Al3V in L12 structure in the pressure range of 0-100 GPa have been investigated using first-principles method. The calculated structural parameters and energy information at ambient pressure are consistent with the available experimental and theoretical results. The stability of Al3Ti and Al3V in L12 structure is checked both by Born's criteria and phonon calculation. The values of bulk modulus, shear modulus, Young's modulus, hardness, Poisson ratio, anisotropy index, Debye temperature, and wave velocities increase with the increasing external pressure. The compound Al3V in L12 structure possesses interesting properties, including ductility in low pressure region (up to 20 GPa) but weakly brittle behavior at high pressures (above 30 GPa) and the minimum value of Poisson ratio is negative under high pressure. Finally, the pressure-dependence behavior of density of states and charge densities are analyzed to explore the bond characteristics and physical origin of the pressure effect on the various properties of Al3Ti and Al3V.

Název v anglickém jazyce

Theoretical investigations on structural, elastic, thermodynamic and electronic properties of Al<inf>3</inf>Ti and Al<inf>3</inf>V compounds in L1<inf>2</inf> structure under high pressure

Popis výsledku anglicky

The structural, mechanical, thermodynamic and electronic properties of intermetallic compounds Al3Ti and Al3V in L12 structure in the pressure range of 0-100 GPa have been investigated using first-principles method. The calculated structural parameters and energy information at ambient pressure are consistent with the available experimental and theoretical results. The stability of Al3Ti and Al3V in L12 structure is checked both by Born's criteria and phonon calculation. The values of bulk modulus, shear modulus, Young's modulus, hardness, Poisson ratio, anisotropy index, Debye temperature, and wave velocities increase with the increasing external pressure. The compound Al3V in L12 structure possesses interesting properties, including ductility in low pressure region (up to 20 GPa) but weakly brittle behavior at high pressures (above 30 GPa) and the minimum value of Poisson ratio is negative under high pressure. Finally, the pressure-dependence behavior of density of states and charge densities are analyzed to explore the bond characteristics and physical origin of the pressure effect on the various properties of Al3Ti and Al3V.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

20303 - Thermodynamics

Projekt

<a href="/cs/project/GA17-22139S" target="_blank" >GA17-22139S: Teorií vedený vývoj nových superslitin na bázi Fe-Al</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2019

Kód důvěrnosti údajů

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

Název periodika

Materials Research Express

ISSN

2053-1591

e-ISSN

—

Svazek periodika

6

Číslo periodika v rámci svazku

5

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

19

Strana od-do

056536

Kód UT WoS článku

000459152200001

EID výsledku v databázi Scopus

2-s2.0-85062806978