Keywords: محاسبات اولیه اول; First-principles calculations; ω structure; Steel
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A comparative first-principles study of point defect properties in the layered MX2 (Mâ¯=â¯Mo, W; Xâ¯=â¯S, Te): Substitution by the groups III, V and VII elements
Keywords: محاسبات اولیه اول; Transition metal dichalcogenides; Doping properties; First-principles calculations;
First-principles study of the vibrational characteristics of the heavy element substitution on Cu3SbSe3
Keywords: محاسبات اولیه اول; The lattice thermal conductivity (LTC); Debye-Callaway model; Thermoelectric materials; First-principles calculations;
Phase stability, mechanical properties and electronic structures of TiAl binary compounds by first principles calculations
Keywords: محاسبات اولیه اول; First-principles calculations; Phase stability; Mechanical properties; Electronic structures;
Modulation of electronic properties of monolayer InSe through strain and external electric field
Keywords: محاسبات اولیه اول; Keyword: Monolayer InSe; Electronic properties; Uniaxial strain; Electric field; First-principles calculations;
Influence of electric charge on the stability of graphite-like BC2
Keywords: محاسبات اولیه اول; BC2; Graphene; MXene; Intercalation; Lithium-ion battery; First-principles calculations;
Experimental and theoretical approaches for the investigation of proton conductive characteristics of La1-xBaxYbO3-δ
Keywords: محاسبات اولیه اول; Perovskites; Proton conductivity; First-principles calculations;
First-principles study of structural, elastic, and electronic properties of triclinic TATB under different pressures
Keywords: محاسبات اولیه اول; TATB; Elastic properties; Sensitivity; First-principles calculations;
In situ growth of amorphous Fe2O3 on 3D interconnected nitrogen-doped carbon nanofibers as high-performance anode materials for sodium-ion batteries
Keywords: محاسبات اولیه اول; Sodium-ion batteries; First-principles calculations; Amorphous Fe2O3; 3D interconnected carbon nanofibers; Nitrogen doping; Electrochemical performance;
Electronic, optical, elastic, thermoelectric and thermodynamic properties of the spinel oxides ZnRh2O4 and CdRh2O4
Keywords: محاسبات اولیه اول; pinel oxides; First-principles calculations; Optoelectronic properties; Elastic constants; Thermoelectric parameters; Thermodynamic properties;
DFT study of [BH4]â rotation in pressure-driven phase transition of MBH4
Keywords: محاسبات اولیه اول; Phase transition; First-principles calculations; Rotational barriers;
Selectively sensing H2S and acetone through tailoring the facets exposed on the surfaces of ZnO supercrystals
Keywords: محاسبات اولیه اول; ZnO; Microstructure; Sensors; Selective sensing; Facets; First-principles calculations;
Investigations on magnetic properties of Cr-doped LiZnP by first principle calculations
Keywords: محاسبات اولیه اول; LiZnP; First-principles calculations; Magnetic properties;
Optical absorption coefficient red shift effect of iodine vacancy in MAPbI3
Keywords: محاسبات اولیه اول; MAPbI3; First-principles calculations; Iodine vacancy; Red shift;
Hard three-dimensional BN framework with one-dimensional metallicity
Keywords: محاسبات اولیه اول; First-principles calculations; Boron nitride; Electronic properties; One-dimensional metallicity; Low energy; Hard material;
Electronic structure and quantum spin fluctuations at the magnetic phase transition in MnSi
Keywords: محاسبات اولیه اول; Spin fluctuations; First-principles calculations; Chiral fluctuations; Strongly correlated systems;
First-principles study of lithium-ion diffusion in β-Li3PS4 for solid-state electrolytes
Keywords: محاسبات اولیه اول; β-Li3PS4; Phonon softening; Li-ion migration; First-principles calculations;
Synthesis, crystal structure and characterizations of a new diphosphate Rb2CaP2O7
Keywords: محاسبات اولیه اول; Diphosphates; Deep-ultraviolet transparency; First-principles calculations; Inorganic chemistry;
Site occupation and spectroscopic properties of Ce3+ in Y3Si5N9O from first-principles calculations
Keywords: محاسبات اولیه اول; Y3Si5N9O crystals; Ce3+ ions; Site occupation; 4fâ5d transitions; First-principles calculations;
First-principles study of mechanical, thermodynamic, transport and superconducting properties of Sr3SnO
Keywords: محاسبات اولیه اول; First-principles calculations; Mechanical properties; Thermodynamic properties; Transport properties; Rigid muffin tin approximation (RMTA); Superconductivity;
Curvature induced improvement of Li storage in Ca2N nanotubes
Keywords: محاسبات اولیه اول; Li ion batteries; Ca2N nanotubes; Li adsorption; First-principles calculations;
Monolayer Cu2Si as a potential gas sensor for NOx and COx (xâ¯=â¯1, 2): A first-principles study
Keywords: محاسبات اولیه اول; Cu2Si monolayer; First-principles calculations; Gas sensor;
Tunable magnetism in the LaAlO3/SrTiO3 heterostructure: Insights from first-principles calculations
Keywords: محاسبات اولیه اول; Magnetism; Oxide heterostructure; Boundary conditions; Oxygen vacancy; First-principles calculations;
Bridging atomistic magnetism and coercivity in Nd-Fe-B magnets
Keywords: محاسبات اولیه اول; Permanent magnets; Coercivity; Nd-Fe-B; First-principles calculations;
Exploring accurate structure, composition and thermophysical properties of η carbides in 17.90â¯wt% W-4.15â¯wt% Cr-1.10â¯wt% V-0.69â¯wt% C steel
Keywords: محاسبات اولیه اول; Carbides; First-principles calculations; Mechanical properties; Thermodynamics; EPMA;
Invited paper: Reconciling SGTE and ab initio enthalpies of the elements
Keywords: محاسبات اولیه اول; Mechanical instability; Inflection point; First-principles calculations;
First-principles study of adsorption and diffusion of oxygen on surfaces of TiN, ZrN and HfN
Keywords: محاسبات اولیه اول; First-principles calculations; Hard coating; Adsorption; Diffusion; Oxidation;
Structure, mechanical, electronic and thermodynamic properties of Mo5Si3 from first-principles calculations
Keywords: محاسبات اولیه اول; Mo5Si3; Mechanical properties; Electronic properties; Thermodynamic properties; First-principles calculations;
First-principles study of electronic structure, magnetic and optical properties of Mg-doped CeO2 (1â¯1â¯1) surface
Keywords: محاسبات اولیه اول; First-principles calculations; CeO2 (1â¯1â¯1) surface; Spin polarization; Photocatalysts;
Electrically tunable magnetic configuration on vacancy-doped GaSe monolayer
Keywords: محاسبات اولیه اول; Two-dimensional material; Magnetic configuration; Electric field; First-principles calculations;
Ab-initio studies of the electronic and optical properties of Al2O3:Ti3+ laser crystals
Keywords: محاسبات اولیه اول; First-principles calculations; Electronic structure; Crystal field effects; Al2O3:Ti3+;
Unconventional behavior of gas molecules on Fe (1â¯1â¯1)
Keywords: محاسبات اولیه اول; Gas adsorption; van der Waals interactions; First-principles calculations;
Structural, elastic, electronic, phonon, dielectric and optical properties of Bi3TeBO9 from first-principles calculations
Keywords: محاسبات اولیه اول; Bi3TeBO9; Electronic structure; Optical properties; First-principles calculations;
Electronic structure of transitional metal doped two dimensional 1T-TaS2: A first-principles study
Keywords: محاسبات اولیه اول; Two dimensional materials; 1T-TaS2; Transitional metal atom; First-principles calculations;
An ab initio study on stacking and stability of TiAl3 phases
Keywords: محاسبات اولیه اول; TiAl3 intermetallic phases; First-principles calculations; Symmetry and crystal structures;
Modification of RbTiOPO4 (001) crystal surface induced by Ar+ ion bombardment: X-ray photoelectron spectroscopy and first-principles studies
Keywords: محاسبات اولیه اول; RTP crystal; Ar+ ion irradiation; Surface structure; X-ray photoelectron spectroscopy; First-principles calculations;
First-principles GGA + U calculation investigating the hydriding and diffusion properties of hydrogen in PuH2+x, 0 â¤xâ¤Â 1
Keywords: محاسبات اولیه اول; First-principles calculations; Pu hydrides; Hydrogen; Hydriding and diffusion; PACS numbers;
First-principles investigation of aluminum intercalation and diffusion in TiO2 materials: Anatase versus rutile
Keywords: محاسبات اولیه اول; Aluminum-ion batteries; Titanium dioxide electrode; First-principles calculations; Intercalation mechanisms; Mesoscale;
A unified model for the uniaxial and hydrostatic pressure dependence of Tc in YBa2Cu3Ox (xâ¯ââ¯6.95-7.0)
Keywords: محاسبات اولیه اول; Tetragonality; Holes concentration; YBa2Cu3Ox; Transition temperature; First-principles calculations;
Electronic properties of NiO (1â¯1â¯0)/CH3NH3PbI3 (1â¯0â¯0) interface from the first-principles calculations
Keywords: محاسبات اولیه اول; First-principles calculations; Electronic properties; NiO (1â¯1â¯0)/MAPbI3 (1â¯0â¯0) interface; Interface states;
A new orthorhombic ground-state phase and mechanical strengths of ternary B2CO compound
Keywords: محاسبات اولیه اول; First-principles calculations; B2CO; Ground-state structure; Chemical bonding; Mechanical strength;
Structural and electronic properties of 90° dislocations in silicon nanorods: A first-principles calculation
Keywords: محاسبات اولیه اول; Silicon; Dislocation; Electronic structure; First-principles calculations;
First-principles investigation on the chemical bonding, elastic properties and ideal strengths of MoAlB and WAlB nanolaminated MAB phases
Keywords: محاسبات اولیه اول; Nanolaminated MAB phases; MoAlB; WAlB; Ideal strength; First-principles calculations;
Oxygen adsorption and diffusion on γ-U(0â¯0â¯1) surface: Effect of titanium
Keywords: محاسبات اولیه اول; First-principles calculations; Titanium; Oxygen; Uranium;
First-principles investigation of new structure, mechanical and electronic properties of Mo-based silicides
Keywords: محاسبات اولیه اول; Mo-based silicides; Structural prediction; Mechanical properties; Electronic properties; First-principles calculations;
Carbon segregation at Σ3 {1â¯1â¯2} grain boundaries in silicon
Keywords: محاسبات اولیه اول; Carbon gettering; Σ3 {1â¯1â¯2} grain boundaries; Segregation; mc-Si; First-principles calculations;
First-principles investigation of mechanical and electronic properties of tetragonal NbAl3 under tension
Keywords: محاسبات اولیه اول; First-principles calculations; NbAl3; Mechanical properties; Tension;
Mechanical anisotropy and ideal strength of ThBC
Keywords: محاسبات اولیه اول; Mechanical anisotropy; Ideal strength; Thorium compounds; First-principles calculations;
Revealing the modification mechanism of La-doped Ti/SnO2 electrodes related to the microelectronic structure by first-principles calculations
Keywords: محاسبات اولیه اول; Ti/SnO2 electrode; First-principles calculations; Electronic properties; La doping; Modification mechanism;
High thermoelectric performance of few-quintuple Sb2Te3 nanofilms
Keywords: محاسبات اولیه اول; Thermoelectric; Sb2Te3; 2D materials; First-principles calculations;