Lattice instabilities in metallic elements
Most metallic elements have a crystal structure that is either body-centered cubic (bcc), face-
centered close packed, or hexagonal close packed. If the bcc lattice is the …
centered close packed, or hexagonal close packed. If the bcc lattice is the …
Melting and superheating of crystalline solids: From bulk to nanocrystals
QS Mei, K Lu - Progress in Materials Science, 2007 - Elsevier
Melting of solids is a common phenomenon in nature. It is also one of the most important
phase transformations in materials science and engineering. In recent years, extensive …
phase transformations in materials science and engineering. In recent years, extensive …
[HTML][HTML] Enhanced ductility and optoelectronic properties of environment-friendly CsGeCl3 under pressure
Eco-friendly inorganic halide perovskite materials with numerous structural configurations
and compositions are now in the leading place of researcher's attention for outstanding …
and compositions are now in the leading place of researcher's attention for outstanding …
Spin-polarized type-II nodal loop and nodal surface states in hexagonal compounds ( = Li, Na, K, Rb)
Topological semimetals and metals have been extensively studied in nonmagnetic
materials, while those in magnetic materials are still quite rare. Here, based on first …
materials, while those in magnetic materials are still quite rare. Here, based on first …
Alkali ion migration mechanisms in silicate glasses probed by molecular dynamics simulations
AN Cormack, J Du, TR Zeitler - Physical Chemistry Chemical Physics, 2002 - pubs.rsc.org
The application of the molecular dynamics computer simulation technique to the problem of
elucidating alkali ion migration mechanisms in alkali silicate glasses is reviewed. Some new …
elucidating alkali ion migration mechanisms in alkali silicate glasses is reviewed. Some new …
Multi-functional lead-free Ba2XSbO6 (X= Al, Ga) double perovskites with direct bandgaps for photocatalytic and thermoelectric applications: A first principles study
M Naseri, DR Salahub, S Amirian… - Materials Today …, 2023 - Elsevier
In this paper, the structural formability, electronic, optical, and thermoelectric properties of Ba
2 XSbO 6 (X= Al, Ga) double perovskite oxides are investigated with density functional …
2 XSbO 6 (X= Al, Ga) double perovskite oxides are investigated with density functional …
Structural origins of the mixed alkali effect in alkali aluminosilicate glasses: molecular dynamics study and its assessment
The comprehension of the nonlinear effects provided by mixed alkali effect (MAE) in oxide
glasses is useful to optimize glass compositions to achieve specific properties that depend …
glasses is useful to optimize glass compositions to achieve specific properties that depend …
High-density amorphous phase of silicon carbide obtained under large plastic shear and high pressure
In situ x-ray diffraction study of the hexagonal 6H SiC under pressure and shear in rotational
diamond anvil cell is performed that reveals phase transformation to the new high-density …
diamond anvil cell is performed that reveals phase transformation to the new high-density …
Ab initio study of the structural, elastic, electronic and optical properties of the antiperovskite SbNMg3
A Bouhemadou, R Khenata - Computational materials science, 2007 - Elsevier
A theoretical study of structural, elastic, electronic and optical properties of the cubic
antiperovskite SbNMg3 is presented using the pseudo-potential plane wave method (PP …
antiperovskite SbNMg3 is presented using the pseudo-potential plane wave method (PP …
Computational search for better thermoelectric performance in nickel-based half-heusler compounds
Half-Heusler alloys have recently received extensive attention because of their promising
thermoelectric (TE) properties and great potential for applications requiring efficient …
thermoelectric (TE) properties and great potential for applications requiring efficient …