Keywords: آرامش سطح; Surface relaxation; Surface energy; Surface stress; Density-functional theory calculations; Metals;
مقالات ISI آرامش سطح (ترجمه نشده)
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Keywords: آرامش سطح; Spin crossover; Nanoparticles; Surface relaxation;
Keywords: آرامش سطح; Extreme-thin; Micro/nano-beam; Semi-continuum; Classical continuum; Nonlocal continuum; Surface relaxation;
Keywords: آرامش سطح; Second strain gradient theory; Elastic surface; Surface stress; Surface elastic constants; Effective elastic constants; Surface relaxation
Keywords: آرامش سطح; LiF; Surface relaxation; Vibration frequencies; Surface entropy and free energy;
Keywords: آرامش سطح; Silica; Gold; DAAO; Adsorption; Filling time; Surface relaxation; Surface denaturing
Keywords: آرامش سطح; Monte Carlo simulation; Silver; Surface rearrangement; Surface relaxation; Surface melting;
Insight into the structural and electronic properties of orthorhombic Cr3C2 (001) surface
Keywords: آرامش سطح; Cr3C2 (001) surface; Surface energy; Work function; Surface relaxation; Surface electronic properties;
Ab initio simulation of structure and surface energy of low-index surfaces of stoichiometric α-Fe2O3
Keywords: آرامش سطح; Hartree-Fock simulation; Surface relaxation; Surface energy; Wulff-Gibbs construction; Hematite;
Diffusion of hydrogen into and through γ-iron by density functional theory
Keywords: آرامش سطح; Gamma iron; Hydrogen embrittlement; Hydrogen diffusion; Potential energy surface; Surface relaxation; Density functional theory;
Incipient FeO(1Â 1Â 1) monolayer formation during O-adsorption on Fe(1Â 1Â 0) surface
Keywords: آرامش سطح; Density functional theory; Ferrite; Oxidation; Chemisorption; Partial density of states; Surface relaxation;
Effect of nickel monolayer deposition on the structural and electronic properties of the low miller indices of (bcc) iron: A DFT study
Keywords: آرامش سطح; Deposition; Surface relaxation; Surface reconstruction; Surface energies; Work function; Charge density difference; Projected density of states; Density functional theory;
Density functional theory study of nitrogen atoms and molecules interacting with Fe(1Â 1Â 1) surfaces
Keywords: آرامش سطح; Density functional theory; Heterogeneous catalysis; Surface relaxation; Nitrogen; Iron surface; Adsorption energy; Diffusion;
Surface relaxation of Pt(1Â 1Â 1) and Cu/Pt(1Â 1Â 1) revealed by DEPES
Keywords: آرامش سطح; Electron scattering; Directional elastic peak electron spectroscopy (DEPES); Multiple scattering (MS) formalism; Density functional theory (DFT); Copper; Platinum; Surface and adsorbate atomic structure; Surface relaxation;
Structural relaxation of BaTiO3 slab with tetragonal (100) surface: Ab-initio comparison of different thickness
Keywords: آرامش سطح; Density functional theory; BaO (100) surface; Surface relaxation; Interlayer; Rumpling;
Size effects in Cu50Zr50 metallic glass films revealed by molecular dynamics simulations
Keywords: آرامش سطح; Size effect; Work hardening; Deformation mode; Surface relaxation; Shear band;
Ab initio calculations of surface phonons of the hydrogen-terminated Si(110)-(1Â ÃÂ 1) surface
Keywords: آرامش سطح; Density functional theory; Hydrogen-terminated surface; Surface relaxation; Surface phonon;
Stability and electronic structure of MgAl2O4(1 1 1) surfaces: A first-principles study
Keywords: آرامش سطح; MgAl2O4(1 1 1) surface; Density functional theory; Surface relaxation; Surface energies; Surface grand potential; Surface electronic structure
Structural and electronic properties of cubic KNbO3 (0Â 0Â 1) surfaces: A first-principles study
Keywords: آرامش سطح; First-principles; Cubic perovskite; Surface relaxation;
Unique adsorption behaviors of carboxylic acids at rutile TiO2(110)
Keywords: آرامش سطح; Rutile TiO2; Carboxylic acids; p(2Â ÃÂ 1) and c(2Â ÃÂ 2) domains; Surface relaxation; Bond symmetries; Density functional theory;
Comparison and stability of the low-index surfaces of c-BN by first-principles
Keywords: آرامش سطح; Density functional theory; Surface relaxation; Surface energy; Stability; Electronic structure;
Hydrogen induced metallization of ZnO (11̅00) surface: Ab initio study
Keywords: آرامش سطح; Zinc oxide; Surface relaxation; Hydrogen adsorption; Hydrogenation; Surface metallization
Ab-initio study of the structural, electronic and optical properties of BSb (110) and (100) surfaces
Keywords: آرامش سطح; DFT; Surface energies; Work functions; Surface relaxation; Band structures; Optical properties;
Theoretical insights into structural-electronic relationships and relative stability of the Cu-, Al- and O-terminated CuAlO2(0001) surfaces
Keywords: آرامش سطح; Density functional theory; Surface relaxation; Surface energy; p-type; CuAlO2(0001);
First-principles studies on geometrical structure, electronic properties, and surface stability of tetragonal SrHfO3 (001) surfaces
Keywords: آرامش سطح; Density-functional theory; Surface relaxation; Charge density; Tetragonal SrHfO3;
SrTiO3 (001) surface and strained thin films: Atomic simulations using a tight-binding variable-charge model
Keywords: آرامش سطح; Strontium titanate; Surface energy; Surface relaxation; Strained thin films; Variable-charge model; Density functional calculations;
Atomistic modeling of lattice relaxation in metallic nanocrystals
Keywords: آرامش سطح; Surface relaxation; Powder diffraction; Atomistic model; Metal nanoparticles; Elastic anisotropy
First-principles study on stability and electronic properties of W(001), W(110) and W(111) surfaces
Keywords: آرامش سطح; Density functional theory; Surface relaxation; Surface energy; Density of states
Multiresolution molecular mechanics: Statics
Keywords: آرامش سطح; Multiscale modeling; Interface compatibility; Surface relaxation; Crack propagation; Molecular statics
First-principles study of CaTiO3 oxygen-vacancies (0Â 0Â 1) surface
Keywords: آرامش سطح; First-principles; Oxygen-vacancy surface; Surface relaxation; Surface electronic structure;
Potassium-silicate glass exposed to low energy H+ beam
Keywords: آرامش سطح; Proton irradiation; Potassium-silicate glass; XPS; Surface relaxation;
Atom collocation method
Keywords: آرامش سطح; Multiscale modeling; Surface relaxation; Point defect; Crack propagation; Collocation method; Molecular statics
Characterization of 1T-TiSe2 surface by means of STM and XPD experiments and model calculations
Keywords: آرامش سطح; Surface structure; Titanium diselenide; Scanning tunneling microscopy; Photoelectron holography; X-ray photoelectron diffraction; Surface relaxation;
Hyper-pre-stress vs. strain-gradient for surface relaxation in diamond-like structures
Keywords: آرامش سطح; Dispersive corrections of elasticity; Hyper-pre-stress; Surface relaxation; Elastic constants;
First-principle investigations of CaO (1Â 0Â 0) surface and adsorption of H2O on CaO (1Â 0Â 0)
Keywords: آرامش سطح; DFT; Adsorption; Surface relaxation; Density of state;
First-principles study of the (0 0 1) surface of cubic BiAlO3
Keywords: آرامش سطح; First-principles; Surface energy; Surface relaxation; Surface electronic structure
Structural properties and diffusion processes of the Cu3Au (0Â 0Â 1) surface
Keywords: آرامش سطح; Cu3Au; Surface relaxation; Surface diffusion; MAEAM;
Anomalously high surface deceleration of the domain wall and magnetic stray field micro-distribution over a surface of amorphous ferromagnet
Keywords: آرامش سطح; 7550K; 7540G; 7820L; 7530T; Domain wall; Surface relaxation; Surface magnetic defect;
Surface relaxation in Cu(4Â 1Â 0)-O: A medium energy ion scattering study
Keywords: آرامش سطح; Medium energy ion scattering (MEIS); Surface relaxation; Copper; Oxygen; Vicinal single crystal surfaces;
Ab initio supercell calculations of the (0001) α-Cr2O3 surface with a partially or totally Al-substituted external layer
Keywords: آرامش سطح; Computer simulation; Surface relaxation; Surface energy; Surface electronic phenomena; Aluminium oxide; Chromium oxide
Structural relaxation and Jahn-Teller distortion of LaMnO3 (0 0 1) surface
Keywords: آرامش سطح; Surface relaxation; Jahn-Teller distortion; Surface energy; Manganites;
Structure and bonding features of ZrB2(0 0 0 1) surface
Keywords: آرامش سطح; 71.15Density functional calculations; Surface relaxation; Surface energy; Zirconium diboride
First-principles study of the (1Â 1Â 0) polar surface of cubic PbTiO3
Keywords: آرامش سطح; PbTiO3 surface; Surface energy; Surface relaxation; Electronic structure; First-principles calculations;
First-principles study of the relaxation and energy of bcc-Fe, fcc-Fe and AISI-304 stainless steel surfaces
Keywords: آرامش سطح; First-principles calculations; Surface relaxation; Surface energy; Iron; AISI-304 stainless steel;
On the intrinsic electrochemical nature of the inductance in EIS—A Monte Carlo simulation of the two-consecutive steps mechanism: The rough 3D case and the surface relaxation effect
Keywords: آرامش سطح; Electrochemical impedance; Inductive loop; Surface relaxation; Model; Computer simulation
Ab initio study of Mn adsorption on w-BN(0 0 0 1) surface
Keywords: آرامش سطح; 68.35.Bs; 68.35.Md; 68.43.Bc; 68.43.Fg; 71.15.Mb; 73.20.AtAb initio; Adsorption; Surface relaxation; DFT; GGA; Pseudopotential
Structural and dynamical properties of Ru(0Â 0Â 0Â 1) surface
Keywords: آرامش سطح; Density functional theory; Molecular dynamics; Surface relaxation;
Structural and dynamical properties of iridium surfaces: First principles and molecular dynamics investigations
Keywords: آرامش سطح; Density functional calculations; Molecular Dynamics; Surface relaxation;
Many-body effects on surface stress, surface energy and surface relaxation of fcc metals
Keywords: آرامش سطح; Surface stress; Surface energy; Surface relaxation; Many-body effects; Semi-empirical models; Fcc metal surfaces;
Relaxation of terrace-width distributions: Physical information from Fokker-Planck time
Keywords: آرامش سطح; Atomistic dynamics; Monte Carlo simulations; Surface relaxation; Steps dynamics; Vacinal crystal surfaces;