Keywords: اصول اول محاسبات; Alumina scale; Reactive elements; Oxides; Phonon; First principles calculations;
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Keywords: اصول اول محاسبات; Zirconium hydrides; Structure prediction; First principles calculations; Quasi harmonic approach;
Keywords: اصول اول محاسبات; Vacancy-solutes; Interaction strength; Vanadium alloys; First principles calculations;
Keywords: اصول اول محاسبات; First principles calculations; Metals and alloys; Crystal structure; Structural stability; Optoelectronic properties; Mechanical properties;
Keywords: اصول اول محاسبات; Metallic edge states; Edge magnetism; Passivation; AFM semiconducting ground state; First principles calculations;
Keywords: اصول اول محاسبات; Nanotubes; Structural properties; Electronic properties; First principles calculations; Density functional theory;
Keywords: اصول اول محاسبات; Molybdenum; Grain boundary; Segregation engineering; Ductility; Atom probe microscopy; First principles calculations;
Keywords: اصول اول محاسبات; Blue phosphorene; Electronic properties; First principles calculations; Adsorption;
Keywords: اصول اول محاسبات; Extended finite element method (XFEM); Gurson-Tvergaard-Needleman (GTN) model; Void nucleation; First principles calculations; Density functional theory (DFT); Interface decohesion; Shear localization; Statistical volume element (SVE);
Keywords: اصول اول محاسبات; Multi-scale modeling; Kinetic Monte Carlo; First principles calculations; Quasichemical model for point defects; II-VI semiconductors; Defects in crystals; Solar cells;
Keywords: اصول اول محاسبات; Cu2O/Cu interface; Metal/its native oxide interface; Short-range effect; First principles calculations;
Keywords: اصول اول محاسبات; First principles calculations; (B, P) codoping; Electronic structure; Optoelectronic properties
Keywords: اصول اول محاسبات; Solid solutions; First principles calculations; Frenkel and Schottky disorder; Clustering effect; Antisite defects
Keywords: اصول اول محاسبات; Nickel based superalloys; Re-effect; Vacancy diffusion; First principles calculations;
Keywords: اصول اول محاسبات; Severe plastic deformation (SPD); Ultrafine-grained (UFG) materials; First principles calculations; Omega phase; Beta phase;
Keywords: اصول اول محاسبات; Ductility; First principles calculations; Segregation; Grain boundary; Dislocation;
Keywords: اصول اول محاسبات; Cr-Mn-Ni-Al; First principles calculations; Electronic structure; Magnetic property
Keywords: اصول اول محاسبات; W-Ti alloy; Mechanical properties; Ductility; The first wall; First principles calculations
Effects of thermal annealing on structural and magnetic properties of Mn ions implanted AlInN/GaN films
Keywords: اصول اول محاسبات; Ion implantation; GaN; X-ray diffraction; Rutherford backscattering spectroscopy; Vibrating sample magnetometry; First principles calculations;
Penta-SiC5 monolayer: A novel quasi-planar indirect semiconductor with a tunable wide band gap
Keywords: اصول اول محاسبات; First principles calculations; Penta-SiC5 monolayer; Indirect semiconductor; Electronic properties;
Formation enthalpy of Ga-Li intermetallic phases. Experiment vs. calculations
Keywords: اصول اول محاسبات; Formation enthalpy; Ga-Li; Calorimetry; Thermochemistry; First principles calculations; X-ray diffraction;
Site symmetry approach applied to the supercell model of MgAl2O4 spinel with oxygen interstitials: Ab initio calculations
Keywords: اصول اول محاسبات; MgAl2O4spinel; Single neutral oxygen interstitial; Site symmetry; First principles calculations;
Vibrational and thermodynamic properties of LiBH4 polymorphs from first-principles calculations
Keywords: اصول اول محاسبات; First principles calculations; Hydrogen storage; LiBH4; Enthalpy; Hydride; Phonon;
Interface structures of ZnO/MoO3 and their effect on workfunction of ZnO surfaces from first principles calculations
Keywords: اصول اول محاسبات; First principles calculations; Workfunction; ZnO surfaces; Transition metal oxide; Interface;
First principles studies of superhard BC6N phases with unexpected 1D metallicity
Keywords: اصول اول محاسبات; BC6N; First principles calculations; Metallicity; Superhard;
NaCl-CsCl structural transition in Sr2PdO3 and Sr2TiO4
Keywords: اصول اول محاسبات; First principles calculations; Phase transition; Sr2PdO3; Sr2TiO4;
First principles study on elastic and electronic properties of bialkali alanates M2Mâ²AlH6
Keywords: اصول اول محاسبات; Alanates; First principles calculations; Elastic properties; Crystal orbital Hamiltonian population; Electron localization function;
Spray pyrolysis synthesis of CuxFe1âxS2 and their structural, electronic and optical properties: Experimental and first-principles study
Keywords: اصول اول محاسبات; CuxFe1âxS2; Thin films; Spray pyrolysis; Optical properties; First principles calculations;
First principles investigation of structural, electronic and optical properties of NiV2O6
Keywords: اصول اول محاسبات; First principles calculations; Structural properties; Electronic properties; Optical properties;
All boron-based 2D material as anode material in Li-ion batteries
Keywords: اصول اول محاسبات; All boron-based 2D material; Anode materials; Li-ion batteries; First principles calculations;
Effect of 5d transition metals doping on the photocatalytic properties of rutile TiO2
Keywords: اصول اول محاسبات; First principles calculations; TiO2; Transition metals; Photocatalysis;
Satellite valleys and strained band gap transition of bulk Ge: Impact of pseudopotential approximations on quasiparticle levels
Keywords: اصول اول محاسبات; Density functional theory (DFT); GW approximation; Pseudopotentials; Quasiparticle energies; Ab-initio; First principles calculations; Band gap; Semiconductors; Germanium; Electronic structure; Atomic orbitals; Bandstructure;
CO sensing properties and mechanism of Pd doped SnO2 thick-films
Keywords: اصول اول محاسبات; Pd doped SnO2 thick film; CO; Sensing mechanisms; First principles calculations;
First principles calculations on the influence of solute elements and chlorine adsorption on the anodic corrosion behavior of Mg (0001) surface
Keywords: اصول اول محاسبات; Mg alloys; Corrosion; First principles calculations; Work function; Local electrode potential shift;
First principles calculations of the electronic structure and magnetic properties of Y(Fe,M)9.2 and Y(Fe,M)9.2C (M= Si, Ga, Zr)
Keywords: اصول اول محاسبات; Permanent magnetic materials; TbCu7 type structure; Curie temperature; First principles calculations;
Platelet precipitate in an age-hardening Mg-Zn-Gd alloy
Keywords: اصول اول محاسبات; Magnesium alloys; Fine precipitations; Atomic structure; Electron microscopy; First principles calculations;
Magnetoelectronic properties of GaN codoped with (V, Mn) impurities for spintronic devices: Ab-initio and Monte Carlo studies
Keywords: اصول اول محاسبات; Spintronic; DMS; First principles calculations; Monte Carlo method; GaN;
Electronic and magnetic properties of zigzag GaN nanoribbons with hydrogenation and fluorination
Keywords: اصول اول محاسبات; zGaNNRs; Hydrogenation; Fluorination; Ferromagnetic; First principles calculations;
Determination of gaseous fission product behavior near the cerium dioxide Σ3 (111)/[11¯0] tilt grain boundary via first-principles study
Keywords: اصول اول محاسبات; Grain boundary; Fission product; Segregation and diffusion; First principles calculations; Cerium dioxide;
Electric field improved the sensitivity of CO on substitutionally doped antimonene
Keywords: اصول اول محاسبات; Nanosheets; Gas sensor; Electric field; First principles calculations; Doped;
Structural, electronic, and magnetic properties of gas molecules on Mo-, Si-, and Pt-doped BC3 sheets
Keywords: اصول اول محاسبات; Adsorption stability; Electronic structure; First principles calculations; Graphene-like BC3; Magnetic property;
Theoretical investigations on mechanical and dynamical properties of MAlB (MÂ =Â Mo, W) nanolaminated borides at ground-states and elevated temperatures
Keywords: اصول اول محاسبات; First principles calculations; MAB phase; Nanolaminated borides; Elastic property; High temperature property;
Electronic structures and crystal field splitting of antiperovskite XNMn3 (XÂ =Â 3d and 4d elements)
Keywords: اصول اول محاسبات; Electronic structure; Crystal field splitting; Antiperovskites; First principles calculations;
Yield anomaly in L12 Co3AlxW1âx vis-Ã -vis Ni3Al
Keywords: اصول اول محاسبات; Planar fault energy; Yield anomaly; Co-base superalloys; Elastic constants; First principles calculations;
Structure of graphite-like BC2 layer in Sc2B1.1C3.2: An intermediate between BC and BC3
Keywords: اصول اول محاسبات; Graphite-like layer; BC2; Sc2B1.1C3.2; First principles calculations;
Electronic and magnetic properties of Ga, Ge, P and Sb doped monolayer arsenene
Keywords: اصول اول محاسبات; Arsenene nanosheet; Electronic properties; First principles calculations; Doping;
Strain engineering effect on surprising magnetic semiconducting behavior in zigzag arsenene nanoribbons
Keywords: اصول اول محاسبات; Metallic edge states; Edge magnetism; Strain engineering; AFM semiconducting ground state; First principles calculations;
First-principles investigation on the composition of Ni-Si precipitates formed in irradiated stainless steels
Keywords: اصول اول محاسبات; Stainless steels; Precipitates; Lattice defects; First principles calculations; Irradiation;
A first principles study of the stacking fault energies for fcc Co-based binary alloys
Keywords: اصول اول محاسبات; First principles calculations; Stacking fault energies; Cobalt-based alloys; Thermodynamic calculations;
Li14P2O3N6 and Li7PN4: Computational study of two nitrogen rich crystalline LiPON electrolyte materials
Keywords: اصول اول محاسبات; Solid electrolytes; Li ion batteries; First principles calculations;