Theoretical study of structural, elastic and thermodynamic properties of Cu2MgSnX4 (X = S, Se and Te) quaternary compounds
Sign Up to like & getrecommendations! Published in 2019 at "Computational Condensed Matter"
DOI: 10.1016/j.cocom.2018.e00339
Abstract: Abstract A theoretical study of structural and elastic properties of Cu2MgSnSe4(CMTSe) and Cu2MgSnTe4 (CMTTe) compounds in stannite (ST), kesterite (KS), primitive-mixed CuAu (PMCA) and Wurtzite-Stannite (WS) structures is presented, by using the functional density theory… read more here.
Keywords: theoretical study; study structural; structural elastic; elastic thermodynamic ... See more keywords
Comparative first-principles calculations of the electronic, optical, elastic and thermodynamic properties of XCaF3 (X = K, Rb, Cs) cubic perovskites
Sign Up to like & getrecommendations! Published in 2017 at "Materials Chemistry and Physics"
DOI: 10.1016/j.matchemphys.2016.12.033
Abstract: Abstract Three fluoroperovskites with the general formula XCaF3 (X = K, Rb, Cs) have been systematically studied using the first-principles methods. The structural, electronic, optical, elastic and thermodynamic properties of these three compounds were calculated at the… read more here.
Keywords: thermodynamic properties; optical elastic; electronic optical; elastic thermodynamic ... See more keywords
First principles analysis of the half-metallic ferromagnetism, elastic and thermodynamic properties of equiatomic quaternary Heusler compound CoCrRhSi
Sign Up to like & getrecommendations! Published in 2021 at "Materials Chemistry and Physics"
DOI: 10.1016/j.matchemphys.2020.123695
Abstract: Abstract In this paper, the structural, electronic, magnetic, elastic, and thermodynamic properties of the new equiatomic quaternary Heusler (EQH) compound CoCrRhSi are theoretically investigated. The ferromagnetic state is found to be energetically favorable. CoCrRhSi is… read more here.
Keywords: thermodynamic properties; quaternary heusler; cocrrhsi; equiatomic quaternary ... See more keywords
Structural, elastic, and thermodynamic properties of BaXCl3 (X = Li, Na) perovskites under pressure effect: ab initio exploration
Sign Up to like & getrecommendations! Published in 2023 at "Physica Scripta"
DOI: 10.1088/1402-4896/acd3c4
Abstract: In this study, we employed the ab initio pseudopotential plane wave approach, utilizing the GGA-PBEsol exchange-correlation functional, to investigate the structural, elastic, and thermodynamic properties of BaXCl3 (X = Li, Na) perovskites under hydrostatic pressures… read more here.
Keywords: baxcl3 perovskites; structural elastic; thermodynamic properties; properties baxcl3 ... See more keywords
Ab initio calculations of hardness, elastic, thermodynamic and electronic properties of metal nitrides (XN2; X = Pd, Pt) under high-pressure
Sign Up to like & getrecommendations! Published in 2019 at "Materials Research Express"
DOI: 10.1088/2053-1591/aafae5
Abstract: We have performed first-principles calculations within density functional theory (DFT) to investigate the hardness, elastic, thermodynamic and electronic properties of metal nitrides compounds (XN2; X = Pd, Pt) in pyrite structure, under high hydrostatic pressure.… read more here.
Keywords: hardness elastic; thermodynamic electronic; gpa; elastic thermodynamic ... See more keywords
Temperature effects on the elastic and thermodynamic properties of Al1−xLix and Al1−xCrx alloys from first principles
Sign Up to like & getrecommendations! Published in 2021 at "Physical Review Materials"
DOI: 10.1103/physrevmaterials.5.063604
Abstract: Thermal effects on the elastic and thermodynamic properties of face-centered cubic (fcc) Al-Li and Al-Cr alloys are investigated here by means of density-functional theory. We calculate the polycrystalline Young's modulus, Poisson's ratio, bulk modulus and… read more here.
Keywords: thermodynamic properties; effects elastic; young modulus; temperature effects ... See more keywords
First‐principles investigations on elevated temperature elastic and thermodynamic properties of ZrB2 and HfB2
Sign Up to like & getrecommendations! Published in 2017 at "Journal of the American Ceramic Society"
DOI: 10.1111/jace.14877
Abstract: As promising candidates for ultrahigh temperature applications, high-temperature properties, which are quite rare and fragmentary, have great significance to ZrB2 and HfB2. In this work, thermodynamic and mechanical properties of ZrB2 and HfB2 from 0 K… read more here.
Keywords: temperature; zrb2 hfb2; properties zrb2; elastic thermodynamic ... See more keywords
Investigation on Structural, Elastic and Thermodynamic Properties of MgNi3 Intermetallic Compound Using Density Functional Theory
Sign Up to like & getrecommendations! Published in 2019 at "Acta Physica Polonica A"
DOI: 10.12693/aphyspola.136.479
Abstract: Magnesium based alloys belong to a class of materials, which have recently attracted great interest. In the present work, we report structural, elastic, and thermodynamic properties for the novel intermetallic compound MgNi3 calculated using plane-wave… read more here.
Keywords: thermodynamic properties; density functional; structural elastic; intermetallic compound ... See more keywords
Phase stability, elastic, and thermodynamic properties of the L12 (Co,Ni)3(Al,Mo,Nb) phase from first-principles calculations
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Materials Research"
DOI: 10.1557/jmr.2017.8
Abstract: Phase stability, elastic, and thermodynamic properties of (Co,Ni) 3 (Al,Mo,Nb) with the L1 2 structure have been investigated by first-principles calculations. Calculated phonon density of states show that (Co,Ni) 3 (Al,Mo,Nb) is dynamically stable, and… read more here.
Keywords: thermodynamic properties; phase; phase stability; stability elastic ... See more keywords