First‐principles study on structural, electronic, magnetic, elastic, mechanical and thermodynamic properties of Mn2PtCo Heusler alloy
Sign Up to like & getrecommendations! Published in 2021 at "International Journal of Energy Research"
DOI: 10.1002/er.6559
Abstract: The structural, electronic, magnetic, mechanical and thermodynamic properties of the Mn2PtCo Heusler alloy have been investigated in the frame work of density functional theory (DFT). The cohesive energies confirm the Cu2MnAl‐prototype structure of Mn2PtCo with… read more here.
Keywords: thermodynamic properties; mechanical thermodynamic; electronic magnetic; structural electronic ... See more keywords
Investigation of mechanical and thermodynamic properties of La2Zr2O7 pyrochlore
Sign Up to like & getrecommendations! Published in 2021 at "International Journal of Energy Research"
DOI: 10.1002/er.7224
Abstract: This study investigated the mechanical, thermodynamic properties, and minimum thermal conductivity of La2Zr2O7 material with the assistance of density functional theory. Based on the investigated results, the calculated parameters are close to other reported results.… read more here.
Keywords: thermodynamic properties; la2zr2o7 material; investigation mechanical; la2zr2o7 pyrochlore ... See more keywords
Quantum mechanical investigations of mechanical and thermodynamic properties of SiC and ZrO2 ceramics
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-021-04878-y
Abstract: The mechanical and thermodynamic properties of β and α structures of SiC and also monoclinic and cubic structures of ZrO2 have been considered via first-principles investigations based on the ultrasoft pseudopotential plane-wave DFT method. The… read more here.
Keywords: thermodynamic properties; mechanical thermodynamic; mechanical properties; properties structures ... See more keywords
A DFT Study on Structural, Electronic Mechanical and Thermodynamic Properties of 5f-Electron System BaAmO3
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Superconductivity and Novel Magnetism"
DOI: 10.1007/s10948-017-4181-7
Abstract: The structural, electronic, mechanical and thermodynamic properties of the perovskite oxide BaAmO3 have been predicted using the full-potential linearized augmented plane wave (FP-LAPW) method. The equilibrium lattice constant, bulk modulus and pressure derivative were computed… read more here.
Keywords: thermodynamic properties; electronic mechanical; structural electronic; baamo3 ... See more keywords
First-principles study of structural, mechanical, and thermodynamic properties of cubic Y2O3 under high pressure
Sign Up to like & getrecommendations! Published in 2017 at "Ceramics International"
DOI: 10.1016/j.ceramint.2016.11.176
Abstract: Abstract The structural, mechanical, and thermodynamic properties of cubic Y 2 O 3 crystals at different hydrostatic pressures and temperatures are systematically investigated based on density functional theory within the generalized gradient approximation. The calculated… read more here.
Keywords: thermodynamic properties; mechanical thermodynamic; properties cubic; structural mechanical ... See more keywords
A review on the mechanical and thermodynamic robustness of superhydrophobic surfaces.
Sign Up to like & getrecommendations! Published in 2017 at "Advances in colloid and interface science"
DOI: 10.1016/j.cis.2017.05.018
Abstract: Advancements in the fabrication and study of superhydrophobic surfaces have been significant over the past 10years, and some 20years after the discovery of the lotus effect, the study of special wettability surfaces can be considered… read more here.
Keywords: thermodynamic robustness; superhydrophobic surfaces; mechanical thermodynamic; review ... See more keywords
Mechanical and thermodynamic properties study of Al-based binary and ternary solid solutions using the pseudoatomic potential method
Sign Up to like & getrecommendations! Published in 2020 at "Intermetallics"
DOI: 10.1016/j.intermet.2020.106931
Abstract: Abstract In this paper, by means of the lattice inversion method, we obtain the pseudoatomic potentials of Al-based binary solid solutions (NiAl, FeAl, and CoAl). A linear relationship between the site occupation disorder degree θ… read more here.
Keywords: ternary solid; thermodynamic properties; mechanical thermodynamic; solid solution ... See more keywords
Theoretical investigation of the mechanical and thermodynamic properties of titanium pernitride under high temperature and high pressure
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Alloys and Compounds"
DOI: 10.1016/j.jallcom.2017.08.107
Abstract: Abstract The mechanical, thermodynamic properties and high-pressure behavior of TiN2 have been investigated via first-principles and the quasi-harmonic Debye model. The results show that TiN2 possesses high hardness (30.1 GPa) and behaves in a brittle manner.… read more here.
Keywords: thermodynamic properties; temperature; mechanical thermodynamic; theoretical investigation ... See more keywords
First-principles calculations of the structural, electronic, mechanical and thermodynamic properties of MAX phase Mon+1GeCn (n = 1–3) compounds
Sign Up to like & getrecommendations! Published in 2020 at "Materials today communications"
DOI: 10.1016/j.mtcomm.2020.101420
Abstract: Abstract A novel class of nitrides and carbides called MAX phase materials offers an exceptional blend of metal and ceramic properties together with new guidelines to structure modifications for a variety of technological and engineering… read more here.
Keywords: thermodynamic properties; structural electronic; max phase; mechanical thermodynamic ... See more keywords
Ab-initio calculations of mechanical and thermodynamic properties of TM (transition metal: 3d and 4d)-doped Pt3Al
Sign Up to like & getrecommendations! Published in 2018 at "Vacuum"
DOI: 10.1016/j.vacuum.2018.08.010
Abstract: Abstract The cubic Pt3Al has received considerable attention for high temperature applications. However, it is a great challenge to improve the balance between the mechanical properties and thermal stability. By means of ab-initio calculations, here,… read more here.
Keywords: thermodynamic properties; transition; pt3al; transition metals ... See more keywords
Investigation on the electronic structure, optical, elastic, mechanical, thermodynamic and thermoelectric properties of wide band gap semiconductor double perovskite Ba2InTaO6
Sign Up to like & getrecommendations! Published in 2019 at "RSC Advances"
DOI: 10.1039/c9ra00313d
Abstract: In the present paper, double perovskite Ba2InTaO6 was investigated in terms of its structural, electronic, optical, elastic, mechanical, thermodynamic and thermoelectric properties using density-functional theory (DFT). read more here.
Keywords: perovskite ba2intao6; thermodynamic thermoelectric; double perovskite; optical elastic ... See more keywords