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
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
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
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
20303 - Thermodynamics
Result continuities
Project
<a href="/en/project/GA17-22139S" target="_blank" >GA17-22139S: Theory-guided design of novel Fe-Al-based superalloys</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Materials Research Express
ISSN
2053-1591
e-ISSN
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Volume of the periodical
6
Issue of the periodical within the volume
5
Country of publishing house
GB - UNITED KINGDOM
Number of pages
19
Pages from-to
056536
UT code for WoS article
000459152200001
EID of the result in the Scopus database
2-s2.0-85062806978