First‐principles Calculations of InS‐based Nanotubes
Sign Up to like & getrecommendations! Published in 2017 at "Israel Journal of Chemistry"
DOI: 10.1002/ijch.201600054
Abstract: We employed first-principles simulations using a hybrid exchange-correlation density functional PBE0 within an LCAO approximation to investigate the properties of InS single layers and nanotubes constructed from its stable orthorhombic and hypothetical hexagonal phases. We… read more here.
Keywords: ins based; chemistry; based nanotubes; principles calculations ... See more keywords
Ocean of Data: Integrating First-Principles Calculations and CALPHAD Modeling with Machine Learning
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Phase Equilibria and Diffusion"
DOI: 10.1007/s11669-018-0654-z
Abstract: Thermodynamics is a science concerning the state of a system, whether it is stable, metastable or unstable, when interacting with the surroundings. Computational thermodynamics enables quantitative calculations of thermodynamic properties as a function of both… read more here.
Keywords: machine learning; thermodynamics; principles calculations; ocean data ... See more keywords
Thermodynamic Assessment of the Ag-Se System Aided by First-Principles Calculations
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Phase Equilibria and Diffusion"
DOI: 10.1007/s11669-018-0683-7
Abstract: The substitution of Ag for Cu in CuInxGa1−xSe2-based photovoltaic absorber layers can be used to adjust the bandgap energy to better optimize the overall cell efficiency. Based on available thermochemical, equilibrium, and structural data, the… read more here.
Keywords: system; thermodynamic assessment; principles calculations; assessment system ... See more keywords
First-principles calculations of thermal properties of the mechanically unstable phases of the PtTi and NiTi shape memory alloys
Sign Up to like & getrecommendations! Published in 2018 at "Acta Materialia"
DOI: 10.1016/j.actamat.2018.01.025
Abstract: Abstract The design of shape memory alloys (SMA) demands detailed knowledge of their thermodynamic properties and of the underlying atomic-level mechanisms governing their shape-memory behavior. This knowledge is traditionally obtained via atomistic simulations, but these… read more here.
Keywords: shape; shape memory; memory alloys; principles calculations ... See more keywords
First-principles calculations on interface stability and migration of H and He in W-ZrC interfaces
Sign Up to like & getrecommendations! Published in 2020 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2019.143995
Abstract: Abstract In this work, the stability and adhesion of twelve tungsten-zirconium carbide (W-ZrC) interfaces as well as the migration of hydrogen (H) and helium (He) near the interface were investigated by first-principles calculations. The results… read more here.
Keywords: zrc interfaces; migration; zrc; principles calculations ... See more keywords
First-principles calculations on the interface of the Al/TiC aluminum matrix composites
Sign Up to like & getrecommendations! Published in 2020 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2019.144502
Abstract: Abstract The Al-TiC composites with different TiC contents were synthesized by spark plasma sintering. The microstructure and tensile properties were investigated by the experimental tests. In order to theoretically clarify the properties of interface between… read more here.
Keywords: interface tic; bonding; calculations interface; principles calculations ... See more keywords
Theoretical prediction of the physical characteristic of Na3MO4 (M=Np and Pu): The first-principles calculations
Sign Up to like & getrecommendations! Published in 2020 at "Ceramics International"
DOI: 10.1016/j.ceramint.2020.07.003
Abstract: Abstract Recently, the orthorhombic structures of Na3MO4 (M=Np and Pu) have been successfully synthesized by Smith et al. In this paper, the physical characteristics namely lattice parameters, elastic constants Cij, polycrystalline moduli, anisotropic properties, Vicker's… read more here.
Keywords: prediction physical; physical characteristic; characteristic na3mo4; theoretical prediction ... See more keywords
Systematic study on mechanical and electronic properties of ternary VAlN, TiAlN and WAlN systems by first-principles calculations
Sign Up to like & getrecommendations! Published in 2020 at "Ceramics International"
DOI: 10.1016/j.ceramint.2020.11.090
Abstract: ABSTRACT Transition-metal aluminium nitrides widely used as protective tool coatings are a class of materials with a combination of high hardness, outstanding wear resistance as well as good chemical stability. In this work, through a… read more here.
Keywords: phase; mechanical electronic; electronic properties; principles calculations ... See more keywords
Hydrogen on graphene with low amplitude ripples: First-principles calculations
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Physics"
DOI: 10.1016/j.chemphys.2019.110608
Abstract: Abstract Graphene and graphene-based materials are valuable to be used as hydrogen storage because of chemical inertness and high strength. Therefore a thorough study of hydrogen adsorption on graphene is of great interest. Although such… read more here.
Keywords: amplitude; hydrogen; hydrogen atom; graphene ... See more keywords
Insight into the structural, electronic and elastic properties of AInQ2 (A: K, Rb and Q: S, Se, Te) layered structures from first-principles calculations
Sign Up to like & getrecommendations! Published in 2018 at "Chinese Journal of Physics"
DOI: 10.1016/j.cjph.2018.04.009
Abstract: Abstract First-principles calculations were performed to explore the structural, elastic and electronic properties of the ternary indium chalcogenides AInQ 2 (A: K, Rb and Q: S, Se, Te) in both monoclinic and triclinic phases. This… read more here.
Keywords: structural electronic; principles calculations; elastic properties; first principles ... See more keywords
First-principles calculations of the structural, elastic, electronic and optical properties of Si2P2O and Ge2P2O at high pressures
Sign Up to like & getrecommendations! Published in 2018 at "Chinese Journal of Physics"
DOI: 10.1016/j.cjph.2018.06.028
Abstract: Abstract The structures of Si2P2O and Ge2P2O with the space group Cmc21 are derived. The structural, mechanical, elastic anisotropy, electronic and optoelectronic properties are calculated by first principles calculations based on density functional theory (DFT)… read more here.
Keywords: si2p2o ge2p2o; gpa gpa; states states; principles calculations ... See more keywords