Keywords: E. ساختار الکترونیکی، محاسبه; A. Intermetallics; B. Superconducting properties; E. Electronic structure, calculation
مقالات ISI E. ساختار الکترونیکی، محاسبه (ترجمه نشده)
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Electronic structure of non-centrosymmetric superconductor LaPdSi3 and its reference compound LaPdGe3
Keywords: E. ساختار الکترونیکی، محاسبه; A. Intermetallics; B. Superconducting properties; E. Electronic structure, calculation
A first principles study of structural and mechanical properties of Ti2AlZr intermetallic
Keywords: E. ساختار الکترونیکی، محاسبه; A. Intermetallics; E. Ab-initio calculations; E. Electronic structure, calculation; E. Mechanical properties, theory
First-principles density functional calculations of physical properties of orthorhombic Au2Al crystal
Keywords: E. ساختار الکترونیکی، محاسبه; A. Intermetallics; B. Density functional theory; B. Elastic properties; E. Electronic structure, calculation
Magnetic and transport properties in the Heusler series Ni2−xMn1+xSn affected by chemical disorder
Keywords: E. ساختار الکترونیکی، محاسبه; A. Functional alloys (magnetic, electrical, biomedical); B. Crystal chemistry; B. Magnetic properties; E. Electronic structure, calculation; E. Physical properties
Bonding in intermetallics may be deceptive – The case of the new type structure Au2InGa2
Keywords: E. ساختار الکترونیکی، محاسبه; A. Intermetallics, miscellaneous; A. Ternary alloy systems; B. Crystallography; E. Electronic structure, calculation
The structural, elastic, electronic and thermodynamic properties of hexagonal η-Cu6âxNixSn5 (x = 0, 0.5, 1, 1.5 and 2) intermetallic compounds
Keywords: E. ساختار الکترونیکی، محاسبه; A. Intermetallics (aluminides, silicides); E. Phase stability, prediction; E. Electronic structure, calculation; E. Mechanical properties, theory; E. Ab-initio calculations;
Drastic changes of electronic structure, bonding properties and crystal symmetry in Zr2Cu by hydrogenation, from ab initio
Keywords: E. ساختار الکترونیکی، محاسبه; A. Intermetallics, miscellaneous; B. Bonding; C. Interstitial content, control; E. Electronic structure, calculation;
Electronic and magnetic structures and bonding properties of Ce2T2X (TÂ =Â nd element; XÂ =Â Mg, Cd, Pb or Sn) intermetallics from first principles
Keywords: E. ساختار الکترونیکی، محاسبه; A. Rare earth intermetallics; B. Crystal chemistry of intermetallics; E. Electronic structure, calculation;
First-principle calculations of the electronic, elastic and thermoelectric properties of Ag doped CuGaTe2
Keywords: E. ساختار الکترونیکی، محاسبه; A. Intermetallics, miscellaneous; B. Elastic properties; B. Thermoelectric properties; E. Electronic structure, calculation; E. Ab-initio calculations
New structures formed by R3Au4Sn3, R5Au8Sn5 and R3Au6Sn5 compounds (R = rare earths)
Keywords: E. ساختار الکترونیکی، محاسبه; A. Intermetallics; B. Crystal chemistry of intermetallics; E. Electronic structure, calculation; F. Diffraction/scattering; F. Microprobe
Physical properties of the InPd intermetallic catalyst
Keywords: E. ساختار الکترونیکی، محاسبه; A. Intermetallics; B. Electrical properties; B. Thermal properties; B. Thermoelectric properties; E. Electronic structure, calculation; G. Catalysis
First principles study of HfV2 and ZrV2 phases: Structural analysis and site preference of Cd and Ta dopants
Keywords: E. ساختار الکترونیکی، محاسبه; A. Laves phases; B. Electronic structure of metals and alloys; D. Defects: point defects; D. Site occupancy; E. Electronic structure, calculation;
Electrical resistivity, Curie temperature and band structure in Tb0.27Dy0.73(Fe1âxCox)2 intermetallics
Keywords: E. ساختار الکترونیکی، محاسبه; A. Rare-earth intermetallics; A. Laves phases; B. Electrical resistance and other electrical properties; B. Magnetic properties; B. Electronic structure of metals and alloys; E. Electronic structure, calculation;
On the role of Icosahedral-like clusters in the solidification and the mechanical response of Cu-Zr metallic glasses by Molecular Dynamics simulations and Density Functional Theory computations
Keywords: E. ساختار الکترونیکی، محاسبه; B. Glasses, metallic; C. Rapid solidification processing; E. Simulations, atomistic; E. Electronic structure, calculation; E. Mechanical properties, theory;
Drastic changes of electronic, magnetic, mechanical and bonding properties in Zr2Co by hydrogenation
Keywords: E. ساختار الکترونیکی، محاسبه; A. Intermetallics; B. Bonding; B. Brittleness and ductility; C. Interstitial content; E. Electronic structure, calculation
The substitution effects on electronic structure of iron selenide superconductors
Keywords: E. ساختار الکترونیکی، محاسبه; A. Intermetallics, miscellaneous (not otherwise listed, including model systems); B. Electronic structure of metals and alloys; B. Superconducting properties; E. Electronic structure, calculation
Rare earth–zinc–germanides RE4Zn5Ge6 (RE = Y, Dy, Ho, Er) and RE5Zn4−xGe6 (RE = Er, Tm, Lu)
Keywords: E. ساختار الکترونیکی، محاسبه; A. Rare-earth intermetallics; B. Crystal chemistry of intermetallics; D. Site occupancy; E. Electronic structure, calculation; F. Diffraction
Electronic structure of superconducting Lu2Ni3Si5 and its reference compound Y2Ni3Si5 by ab initio calculations
Keywords: E. ساختار الکترونیکی، محاسبه; A. Rare-earth intermetallics; A. Silicides, various; B. Electronic structure of metals and alloys; B. Superconducting properties; E. Electronic structure, calculation;
Electronic structure and Fermi surface of iron-based superconductors R2Fe3Si5 (R = Lu;Y;Sc) from first principles
Keywords: E. ساختار الکترونیکی، محاسبه; A. Rare-earth intermetallics; A. Silicides, various; B. Electronic structure of metals and alloys; B. Superconducting properties; E. Electronic structure, calculation
Structural and hyperfine characterization of σ-phase Fe–Mo alloys
Keywords: E. ساختار الکترونیکی، محاسبه; A. Intermetallics, miscellaneous; E. Electronic structure, calculation; E. Physical properties, miscellaneous; F. Diffraction; F. Spectroscopic methods, various
Influence of the transition-metal substitution on the physical properties of Lu2−xNi21B6 – From Pauli-paramagnetism to weak ferromagnetism
Keywords: E. ساختار الکترونیکی، محاسبه; A. Rare-earth intermetallics; A. Magnetic intermetallics; B. Magnetic properties; B. Electrical resistance and other electrical properties; E. Electronic structure, calculation
Ab-initio study of the effect of rare-earth elements on the stacking faults of Mg solid solutions
Keywords: E. ساختار الکترونیکی، محاسبه; A. Rare-earth intermetallics; D. Defects: planar faults; E. Ab-initio calculations; E. Electronic structure, calculation
Electronic mechanism of shear modulus enhancement in rare earth intermetallics Yb1−xTmxAl3
Keywords: E. ساختار الکترونیکی، محاسبه; A. Aluminides, miscellaneous; B. Elastic properties; E. Ab initio calculations; E. Electronic structure, calculation
Ternary intermetallics Hf13.0Ni40.8Ga30.9 and Zr13.0Ni40.6Ga31.0
Keywords: E. ساختار الکترونیکی، محاسبه; A. intermetallics, ternary alloy systems; B. crystal chemistry of intermetallics; B. crystallography; E. electronic structure, calculation;
Hyperfine interactions and electronic band structure in Tb0.27Dy0.73(Fe1âxNix)2 intermetallics
Keywords: E. ساختار الکترونیکی، محاسبه; A. Magnetic intermetallics; A. Rare earth intermetallics; A. Laves phases; B. Magnetic properties; B. Electronic structure of metals and alloys; E. Electronic structure, calculation;
Why UFexAl12−x phase does not crystallize with ThMn12-structure type, when x = 2?
Keywords: E. ساختار الکترونیکی، محاسبه; A. Aluminides, miscellaneous; B. Crystallography; E. Ab-initio calculations; E. Electronic structure, calculation
First-principles phase stability calculations and estimation of finite temperature effects on pseudo-binary Mg6(PdxNi1−x) compounds
Keywords: E. ساختار الکترونیکی، محاسبه; A. Intermetallics, miscellaneous; B. Thermodynamic and thermochemical properties; B. Phase diagrams; E. Electronic structure, calculation; G. Hydrogen storage
Comments on “Effects of X (V, W, Mo, Hf, Ta, Zr) additions on the ideal cleavage fracture of Cr2Nb: First-principles determination” [Intermetallics 18(2010)65–69]
Keywords: E. ساختار الکترونیکی، محاسبه; A. Laves phases; B. Fracture stress; E. Electronic structure, calculation
Effects of X (V, W, Mo, Hf, Ta, Zr) additions on the ideal cleavage fracture of Cr2Nb: First-principles determination
Keywords: E. ساختار الکترونیکی، محاسبه; E. Ab initio calculations; E. Electronic structure, calculation; B. Fracture stress
First-principles investigations on phase stability and electronic structures of Yb1−xMxAl3 (M = Ho, Er and Tm) alloys
Keywords: E. ساختار الکترونیکی، محاسبه; A. aluminides, miscellaneous; B. elastic properties; E. ab-initio calculations; E. electronic structure, calculation; E. phase stability, prediction
Electronic structure and magnetism of Fe3Al1−xSix alloys
Keywords: E. ساختار الکترونیکی، محاسبه; E. Ab-initio calculations; E. Electronic structure, calculation; A. Magnetic intermetallics; A. Iron aluminides
Geometric, electronic and elastic properties of dental silver amalgam γ-(Ag3Sn), γ1-(Ag2Hg3), γ2-(Sn8Hg) phases, comparison of experiment and theory
Keywords: E. ساختار الکترونیکی، محاسبه; G. Dental intermetallics; B. Crystal chemistry of intermetallics; D. Site occupancy; E. Mechanical properties, theory; E. Electronic structure, calculation
Modeling the failure of intermetallic/solder interfaces
Keywords: E. ساختار الکترونیکی، محاسبه; Solder; Intermetallic; Interface; Crack; Finite element; Electrical current; Joule heatingA. Intermetallics; B. Fatigue resistance and crack growth; B. Thermoelectric properties; E. Mechanical properties, theory; E. Electronic structure, calculation
Coexistence of localized magnetism and itinerant ferromagnetism in a Gd5Y2Pd3 single crystal
Keywords: E. ساختار الکترونیکی، محاسبه; A. Rare-earth intermetallics; C. Crystal growth; E. Electronic structure, calculation; B. Magnetic properties; B. Anisotropy;
First-principles study of the ideal cleavage fracture of Cr2Nb microalloyed by X (Al, Ni, Co, Ti)
Keywords: E. ساختار الکترونیکی، محاسبه; E. Ab initio calculations; E. Electronic structure, calculation; B. Fracture stress; B. Elastic properties; E. Mechanical properties, theory
Isothermal section of the Ho-Co-Bi system at 800 °C and new ternary Mo5B2Si-type bismuthides R5Co2Bi (R = Gd, Ho, Dy)
Keywords: E. ساختار الکترونیکی، محاسبه; A. Rare-earth intermetallics; A. Ternary alloy systems; B. Crystal chemistry of intermetallics; B. Phase diagrams; E. Electronic structure, calculation;
Thermodynamic properties of barium silicides from vapor pressure measurements and density functional calculations
Keywords: E. ساختار الکترونیکی، محاسبه; A. Silicides, various; B. Thermodynamic and thermochemical properties; E. Electronic structure, calculation; E. Phase stability, prediction;
First principle calculations of the κ-Fe3AlC perovskite and iron–aluminium intermetallics
Keywords: E. ساختار الکترونیکی، محاسبه; E. Ab initio calculations; A. Iron aluminides, based on Fe3Al; B. Elastic properties; E. Electronic structure, calculation
Thermoelectric properties of the new tellurides SrSc2Te4 and BaSc2Te4 in comparison to BaY2Te4
Keywords: E. ساختار الکترونیکی، محاسبه; A. Intermetallics, miscellaneous; B. Electronic structure of metals and alloys; B. Thermoelectric properties; E. Electronic structure, calculation
Energetic and the electronic structural consideration of the 13th Group element (Ga and In) impurity doping to control the conductivity of BaSi2
Keywords: E. ساختار الکترونیکی، محاسبه; A. Silicides, various; B. Electronic structure of metals and alloys; B. Electrical resistance and other electrical properties; E. Electronic structure, calculation; E. Simulations, atomistic
First-principles investigation of the structural and electronic properties of Cu6−xNixSn5 (x = 0, 1, 2) intermetallic compounds
Keywords: E. ساختار الکترونیکی، محاسبه; A. Multiphase intermetallics; E. Ab initio calculations; E. Phase stability, prediction; E. Electronic structure, calculation
First principles study of electronic structure of CeNi4Cu
Keywords: E. ساختار الکترونیکی، محاسبه; A. Rare-earth intermetallics; B. Electronic structure of metals and alloys; E. Electronic structure, calculation;
Calculation of electronic properties of SrSi2 within the framework of a band theory
Keywords: E. ساختار الکترونیکی، محاسبه; A. Silicides, various; B. Electronic structure of metals and alloys; E. Electronic structure, calculation
Electronic structures of semiconducting FeGa3, RuGa3, OsGa3, and RuIn3 with the CoGa3- or the FeGa3-type structure
Keywords: E. ساختار الکترونیکی، محاسبه; B. Electronic structure of metals and alloys; E. Electronic structure, calculation
Lattice stability of Ca, Sr and Yb disilicides
Keywords: E. ساختار الکترونیکی، محاسبه; A. Silicides, various; B. Electronic structure of metals and alloys; E. Electronic structure, calculation; E. Phase stability, prediction; E. Physical properties, miscellaneous
Consideration of the validity of the 14 valence electron rule for semiconducting chimney-ladder phase compounds
Keywords: E. ساختار الکترونیکی، محاسبه; A. Intermetallics, miscellaneous; E. Electronic structure, calculation;