First-principles investigation on the geometries, stabilities and defective properties of fluoride surfaces
Sign Up to like & getrecommendations! Published in 2017 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2017.03.023
Abstract: From first-principles calculations, we perform a systematic study of the stoichiometric surface morphology of NaF, MgF2 and CaF2 and the associated stability, charge transfer and defective properties. Given the geometries of their low index surfaces,… read more here.
Keywords: defective properties; investigation geometries; principles investigation; first principles ... See more keywords
Thickness-dependent surface energies of few-layered arsenene and antimonene films in α and β phases
Sign Up to like & getrecommendations! Published in 2018 at "Physica E: Low-dimensional Systems and Nanostructures"
DOI: 10.1016/j.physe.2018.02.026
Abstract: Abstract Group V elemental few-layered materials with semiconducting electronic properties are emerging as promising 2D layered materials. Since the layered configurations need substrate for device fabrications, their surface energy values could decide their properties. Here,… read more here.
Keywords: antimonene films; arsenene antimonene; thickness dependent; surface energy ... See more keywords
Modeling thermodynamic stability of morphologies and surfaces of YF3
Sign Up to like & getrecommendations! Published in 2020 at "Surface Science"
DOI: 10.1016/j.susc.2020.121674
Abstract: Abstract Shape and size of YF3 particles are determinant in hydrothermal synthesis experiments, whereas the surfaces’ structural and thermodynamic parameters are largely unknown but are indispensable for further optimizations to the YF3 micro- and nanocrystals.… read more here.
Keywords: stability morphologies; surfaces yf3; modeling thermodynamic; morphologies surfaces ... See more keywords
Linking Friction and Surface Properties of Hydrogels Molded Against Materials of Different Surface Energies
Sign Up to like & getrecommendations! Published in 2019 at "Langmuir"
DOI: 10.1021/acs.langmuir.9b01636
Abstract: Biological tissues subjected to rubbing, such as the cornea and eyelid or articular cartilage, are covered in brushy, hydrated mucous structures in order to reduce the shear stress on the tissue. To mimic such biological… read more here.
Keywords: cross linked; surface; friction; different surface ... See more keywords
First-principles surface energies for monoclinic Ga2O3 and Al2O3 and consequences for cracking of (AlxGa1−x)2O3
Sign Up to like & getrecommendations! Published in 2020 at "APL Materials"
DOI: 10.1063/5.0019915
Abstract: Crack formation limits the growth of (AlxGa1−x)2O3 epitaxial films on Ga2O3 substrates. We employ first-principles calculations to determine the brittle fracture toughness of such films for three growth orientations of the monoclinic structure: [100], [010],… read more here.
Keywords: ga2o3 al2o3; monoclinic ga2o3; alxga1 2o3; first principles ... See more keywords
Surface energies and electronic properties of intermetallic compound B2-AgMg
Sign Up to like & getrecommendations! Published in 2019 at "Modern Physics Letters B"
DOI: 10.1142/s0217984919500970
Abstract: A new method was used to predict the surface energies of three low-index surfaces for intermetallic compound B2-AgMg. The results show that Ag-terminal and Mg-terminal are the two kinds of surface models for (1 0… read more here.
Keywords: intermetallic compound; compound agmg; surface; surface energies ... See more keywords