Keywords: E. محاسبات AB; A. PAHs; D. Electronic properties; D. Magnetism; E. Ab initio calculations
مقالات ISI E. محاسبات AB (ترجمه نشده)
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LaMgX and CeMgX (XÂ =Â Ga, In, Tl, Pd, Ag, Pt, Au) with ZrNiAl type structure - A systematic view on electronic structure and chemical bonding
Keywords: E. محاسبات AB; A. functional alloys (magnetic, electrical, biomedical); B. Magnetic properties; B. Density functional theory; E. Ab initio calculations;
Investigation of the structure and properties of rhombohedral Cu-Ge-Te alloys by ab initio calculations
Keywords: E. محاسبات AB; A. Ternary alloy systems; B. Electronic structure of metals and alloys; D. Defects: constitutional vacancies; E. Ab initio calculations; E. Phase stability, prediction;
Thermodynamic, structural and elastic properties of Co3X (XÂ =Â Ti, Ta, W, V, Al) compounds from first-principles calculations
Keywords: E. محاسبات AB; A. Intermetallics, miscellaneous; B. Elastic properties; B. Thermodynamic properties; E. Ab initio calculations; E. Phase stability, prediction;
Partition behavior of alloying elements and phase transformation temperatures in Co-Al-W-base quaternary systems
Keywords: E. محاسبات AB; A. Intermetallics, miscellaneous; B. Phase diagrams; B. Alloy design; E. Phase stability, prediction; E. ab initio calculations;
Multi-component perovskite-type oxides CaCu3V4−xMnxO12: Synthesis and electronic properties
Keywords: E. محاسبات AB; A. Perovskite-type oxides CaCu3V4−xMnxO12; D. Structural, electronic, magnetic properties; E. Synthesis; E. Ab initio calculations
Ab initio studies of Mo-based alloys: Mechanical, elastic, and vibrational properties
Keywords: E. محاسبات AB; A. Molybdenum silicides; B. Elastic properties; E. Mechanical properties, theory; E. Ab initio calculations
Dimorphic LaPdSn and ErAgSn – A first principles study
Keywords: E. محاسبات AB; A. Rare earth intermetallics; B. Electronic structure of metals and alloys; E. ab initio calculations; E. Electronic structure, calculations
Structural, electronic, elastic properties and chemical bonding in LaNi2P2 and LaNi2Ge2 from first principles
Keywords: E. محاسبات AB; A. Intermetallics, miscellaneous; B. Elastic properties; B. Electronic structure of metals and alloys; B. Thermal properties; E. Ab initio calculations
First-principles studies of structural stabilities and enthalpies of formation of refractory intermetallics: TM and TM3 (TÂ =Â Ti, Zr, Hf; MÂ =Â Ru, Rh, Pd, Os, Ir, Pt)
Keywords: E. محاسبات AB; A. Intermetallics; B. Thermodynamic and thermochemical properties; E. Ab initio calculations;
Ab initio study of competitive hydride formation in zirconium alloys
Keywords: E. محاسبات AB; B. Precipitates; E. Phase stability; E. Ab initio calculations; B. Elastic properties; D. Phase interfaces
Electronic mechanism of shear modulus enhancement in rare earth intermetallics Yb1−xTmxAl3
Keywords: E. محاسبات AB; A. Aluminides, miscellaneous; B. Elastic properties; E. Ab initio calculations; E. Electronic structure, calculation
First-principles studies on Ti3Si0.5Ge0.5C2 under pressure
Keywords: E. محاسبات AB; A. Metals; D. Electronic structure; D. Elastic properties; E. Ab initio calculations
An ab initio study of the structural, electronic, and thermodynamic properties of Ti6Si2B and Ti6Ge2B with Fe2P -type structure
Keywords: E. محاسبات AB; A. Ti6Si2B; A. Ti6Ge2B; D. Enthalpies of formation; E. Ab initio calculations
Structural, elastic, electronic and magnetic properties of ThCr2Si2 from first-principles calculations
Keywords: E. محاسبات AB; A. ThCr2Si2; D. Structural, elastic, electronic, magnetic properties; D. Inter-atomic bonding; E. Ab initio calculations
Quantum critical behaviour in doped Y bB12 studied by ab initio calculations
Keywords: E. محاسبات AB; A. Kondo insulators; D. Valency fluctuations; D. Phase transitions; E. Ab initio calculations
First-principles phonon calculations of thermodynamic properties for ductile rare-earth intermetallic compounds
Keywords: E. محاسبات AB; A. Rare-earth intermetallics; B. Thermodynamic properties; E. Ab initio calculations;
First-principle study on structural, elastic and electronic properties of rare-earth intermetallic compounds: TbCu and TbZn
Keywords: E. محاسبات AB; A. Rare-earth intermetallic; B. Elastic properties; B. Electronic structure of metals and alloys; E. Ab initio calculations;
Combined ab initio and experimental study of A2 + L21 coherent equilibria in the Fe–Al–X (X = Ti, Nb, V) systems
Keywords: E. محاسبات AB; A. Iron aluminides (based on Fe3Al); B. Precipitates; B. Alloy design; D. Microstructure; E. Ab initio calculations; F. Electron microscopy, transmission
Electronic band structure and inter-atomic bonding in tetragonal BiOCuS as a parent phase for novel layered superconductors
Keywords: E. محاسبات AB; A. Tetragonal BiOCuS; D. Electronic properties; E. ab initio calculations
Structural and thermal properties of Fe3Al, Fe3AlC and hypothetical Fe3AlX (XÂ =Â H, B, N, O) compounds: Ab initio and quasi-harmonic Debye modelling
Keywords: E. محاسبات AB; A: Iron aluminides based on Fe3Al; A. Ternary alloy systems; B. Thermal properties; E. Ab initio calculations; E. Phase stability, prediction;
Effects of X (V, W, Mo, Hf, Ta, Zr) additions on the ideal cleavage fracture of Cr2Nb: First-principles determination
Keywords: E. محاسبات AB; E. Ab initio calculations; E. Electronic structure, calculation; B. Fracture stress
Electronic properties of novel 6 K superconductor LiFeP in comparison with LiFeAs from first principles calculations
Keywords: E. محاسبات AB; 71.18.+y; 71.15.Mb; 74.25.JbA. New arsenic-free superconductor LiFeP; C. Electronic properties; E. Ab initio calculations
Elastic properties and electronic structures of antiperovskite-type InNCo3 and InNNi3
Keywords: E. محاسبات AB; A. Intermetallic compound InNCo3; D. Elasticity and electronic properties; E. Ab initio calculations
Energetic evaluation of Ba– and Sr–Si clathrate formation at high pressures by first-principle pseudopotential calculations
Keywords: E. محاسبات AB; A. Silicides, various; E. Ab initio calculations; E. Phase stability, prediction
First-principles study of the structural, electronic and elastic properties of W5Si3
Keywords: E. محاسبات AB; A. Silicides; B. Elastic properties; B. Electronic structure of metals and alloys; B. Thermal properties; E. Ab initio calculations
On third-order elastic constants for ductile rare-earth intermetallic compounds: A first-principles study
Keywords: E. محاسبات AB; A. Rare-earth intermetallics; B. Elastic properties; E. Ab initio calculations
Combined ab initio and experimental study of structural and elastic properties of Fe3Al-based ternaries
Keywords: E. محاسبات AB; A. Iron aluminides, based on Fe3Al; B. Elastic properties; D. Site occupancy; E. Ab initio calculations
Ab initio calculations of elastic constants and thermodynamic properties of γTiAl under high pressures
Keywords: E. محاسبات AB; 62.20.Dc; 65.40.-b; 62.50.+p; 71.15.ApA. Titanium aluminides, based on TiAl; B. Elastic properties; E. Ab initio calculations
Core properties of dislocations in YCu and YAg B2 intermetallic compounds
Keywords: E. محاسبات AB; A. Rare-earth intermetallics; D. Defects: dislocation geometry and arrangement; E. Ab initio calculations
Link between structural and mechanical stability of fcc- and bcc-based ordered Mg-Li alloys
Keywords: E. محاسبات AB; E. ab initio calculations; B. Elastic properties; B. Brittleness and ductility; E. Phase stability, prediction;
Structural, electronic and thermo-elastic properties of Cu6Sn5 and Cu5Zn8 intermetallic compounds: First-principles investigation
Keywords: E. محاسبات AB; A. Intermetallics, miscellaneous; E. Ab initio calculations; B. Elastic properties; B. Bonding; B. Thermal properties;
Correlation between thermodynamics and glass forming ability in the Al–Ce–Ni system
Keywords: E. محاسبات AB; A. Ternary alloy systems; B. Thermodynamic and thermochemical properties; B. Metallic glasses; E. Phase diagram, prediction (including CALPHAD); E. Ab initio calculations
Monte-Carlo simulation of atom kinetics in intermetallics: Correcting the jump rates in Ni3Al
Keywords: E. محاسبات AB; E. Simulations, Monte Carlo; E. Ab initio calculations; A. Nickel aluminides, based on Ni3Al; B. Diffusion; B. Phase transformation (crystallographic aspects kinetics and mechanisms)
Thermodynamic assessment of Mo-Ni-Ti ternary system by coupling first-principle calculations with CALPHAD approach
Keywords: E. محاسبات AB; A. Ternary alloy systems; B. Thermodynamic and thermochemical properties; E. Ab initio calculations; E. Phase diagram prediction
The electronic, elastic, and structural properties of Ti–Pd intermetallics and associated hydrides from first principles calculations
Keywords: E. محاسبات AB; B. Elastic properties; B. Thermodynamic and thermochemical properties; B. Hydrogen storage; B. Phase transformation; E. Ab initio calculations
Ab initio study of formation energy and magnetism of sigma phase in Cr-Fe and Cr-Co systems
Keywords: E. محاسبات AB; 61.66.Dk; 71.20.Be; 82.60.Lf; A. Intermetallics; B. Magnetic properties; E. Ab initio calculations;
Ab initio study of low-temperature phase transformations in ternary solid solution TiCcN1−c
Keywords: E. محاسبات AB; B. Order/disorder transformations; E. Ab initio calculations
Site-preferences and local spin-polarization of transition metal solute atoms in B2 type Ni–Al alloys
Keywords: E. محاسبات AB; A. Nickel aluminides, based on NiAl; B. Magnetic properties; E. Ab initio calculations
A comparative ab initio study of bulk and surface oxygen vacancies in PbTiO3, PbZrO3 and SrTiO3 perovskites
Keywords: E. محاسبات AB; 31.15.Ar; 61.72.Bb; 61.72.JiA. ABO3 perovskites; C. Oxygen vacancies; D. Optical properties; E. ab initio calculations
Ductility and magnetism: An ab-initio study of NiAl–Fe and NiAl–Mn alloys
Keywords: E. محاسبات AB; 81.40.Lm; 71.15.Nc; 62.20.-xA. nickel aluminides, based on NiAl; B. brittleness and ductility; D. defects: point defects; E. ab initio calculations
Phase stability and electronic structures of YbAl3−xMx (M = Mg, Cu, Zn, In and Sn) studied by first-principles calculations
Keywords: E. محاسبات AB; A. Rare-earth intermetallics; E. Ab initio calculations; G. Thermoelectric power generation
First-principles calculations on the electronic structure and cohesive properties of titanium stannides
Keywords: E. محاسبات AB; B. Elastic properties; B. Electronic structure of metals and alloys; E. ab initio calculations
Calculation of phonon spectrum and elastic constants of FePd intermetallics: Performance of LDA and GGA
Keywords: E. محاسبات AB; A. Intermetallics, miscellaneous; B. Electronic structure of metals and alloys; B. Elastic properties; E. Ab initio calculations
First-principles study of the ideal cleavage fracture of Cr2Nb microalloyed by X (Al, Ni, Co, Ti)
Keywords: E. محاسبات AB; E. Ab initio calculations; E. Electronic structure, calculation; B. Fracture stress; B. Elastic properties; E. Mechanical properties, theory
Structural, electronic properties and intra-atomic bonding in new ThCr2Si2-like arsenides SrRu2As2, BaRu2As2, SrRh2As2 and BaRh2As2 from first principles calculations
Keywords: E. محاسبات AB; 71.18.+y; 71.15.Mb; 74.25.JbA. Tetragonal arsenides: SrRu2As2, BaRu2As2, SrRh2As2 and BaRh2As2; D. Structural, electronic properties; E. ab initio calculations
Electronic structure and related properties of Pd/TiAl membranes
Keywords: E. محاسبات AB; A. Titanium aluminides, based on TiAl; B. Electronic structure of metals and alloys; E. Ab initio calculations; G. Energy systems
The effect of structural degrees of freedom on bonding and strength characteristics of molybdenum disilicide
Keywords: E. محاسبات AB; A. Molybdenum silicides; B. Elastic properties; E. Ab initio calculations
Effect of O impurity on structure and mechanical properties of NiAl intermetallics: A first-principles study
Keywords: E. محاسبات AB; A. Nickel aluminides, based on NiAl; B. Elastic properties; D. Site occupancy; E. Ab initio calculations;
Enthalpies of formation of magnesium compounds from first-principles calculations
Keywords: E. محاسبات AB; A. Intermetallics, miscellaneous; B. Thermodynamic and thermochemical properties; E. Ab initio calculations