DFT study on the structural, mechanical, electronic, optical and thermodynamic properties of recently synthesized MAX Phase compounds A3InC2 (A= Zr, Hf) under …
Very recently the In-based MAX phases A 3 InC 2 (A= Zr, Hf) have received great attraction
for their exceptional physical properties. Here, the physical properties of A 3 InC 2 (A= Zr, Hf) …
for their exceptional physical properties. Here, the physical properties of A 3 InC 2 (A= Zr, Hf) …
A new candidate for optoelectronic device applications: CoTiX (X: P, As, Sb) half-heusler compounds
Some theoretical calculations of CoTiX (X: P, As, Sb) Half-Heusler (HH) compounds in
MgAgAs-type structure have been analyzed using density functional theory (DFT). These …
MgAgAs-type structure have been analyzed using density functional theory (DFT). These …
Investigation of the structural, mechanical, anisotropic, thermal conductivity, electronic, and phonon properties of RhTiZ (Z: As, sb) half heusler compounds under high …
This investigation delves into the effects of pressure on the structural, elastic, thermal
conductivity, anisotropy, electronic, and phonon properties of the RhTiZ (Z: As, Sb) …
conductivity, anisotropy, electronic, and phonon properties of the RhTiZ (Z: As, Sb) …
Computational study of effects of do** Ni and Pd on CoAl for hydrogen storage capacity, elastic and electronic properties
YO Ciftci, G Corbaci - Materials Today Communications, 2023 - Elsevier
Intermetallic compounds in B2 structure which have low density, fracture, and high strength
have important applications in different engineering applications. For energy storage …
have important applications in different engineering applications. For energy storage …
Pressure effects on the structural, electronic, elastic, optical, and vibrational properties of YMg intermetallic compounds: a first-principles study
The properties of YMg in B2 structure have been comprehensively analysed using the first-
principles plane-wave pseudopotential method. Specifically, the structural, electronic …
principles plane-wave pseudopotential method. Specifically, the structural, electronic …
Computational analysis of the physical properties of AlNi ıntermetallic compound: pressure effect
Some physical properties of AlNi alloy, which is known to be suitable for high-temperature
applications, were analyzed theoretically by the DFT method under pressure. Structural …
applications, were analyzed theoretically by the DFT method under pressure. Structural …
Mechanical, vibration, and optical properties of IrAl intermetallic compound via DFT calculations: high-pressure effect
İK Durukan - Physica Scripta, 2023 - iopscience.iop.org
In this study, the effect of pressure on the structural, elastic, anisotropy, electronic, phonon,
and optical properties of the IrAl compound in B2 structure was investigated by the first …
and optical properties of the IrAl compound in B2 structure was investigated by the first …