Keywords: اولین محاسبه اصل; Permanent magnet; Rare earth magnets; Magnetic properties; Magnetic anisotropy; First-principle calculation;
مقالات ISI اولین محاسبه اصل (ترجمه نشده)
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Keywords: اولین محاسبه اصل; Hydrogen storage; First-principle calculation; Transition metal; Covalent triazine-based frameworks;
Keywords: اولین محاسبه اصل; First-principle calculation; b-PC; Molecular doping; Electronic and optical properties;
Keywords: اولین محاسبه اصل; First-principle calculation; Oxide materials; Magnetic materials; Double perovskite; Spintronic application;
Keywords: اولین محاسبه اصل; Oxygen defects; First-principle calculation; Monolayer borophene;
Keywords: اولین محاسبه اصل; Thermodynamics; Bonding; Analytical methods; First-principle calculation; Self-consistent model;
Keywords: اولین محاسبه اصل; Carbides; High magnetic field; Thermodynamics; First-principle calculation; Steels;
Keywords: اولین محاسبه اصل; First-principle calculation; Fused silica; Interconversion; POL;
Keywords: اولین محاسبه اصل; Bcc molybdenum; Solubility; First-principle calculation; Refractory metals;
Keywords: اولین محاسبه اصل; First-principle calculation; Magnesium alloys; Defects in solids; Stacking fault; Relaxation; Degrees of freedom;
Keywords: اولین محاسبه اصل; Energy bands unfolding; First-principle calculation;
Keywords: اولین محاسبه اصل; Lithium-sulphur battery; Cathode; Carbon nanotube; Polysulphide sorption; First-principle calculation; Cycle performance;
Keywords: اولین محاسبه اصل; First-principle calculation; Half-Heusler alloy; Half-metal;
Keywords: اولین محاسبه اصل; First-principle calculation; Electronic structure; Chemical bonding; Phonon dispersion; Reaction energy; Spin-orbit coupling
Keywords: اولین محاسبه اصل; Transition metal; BeO nanotube; Electronic structure; Magnetic property; First-principle calculation;
Magnetic ground state of orthorhombically distorted CaCoO3 perovskite oxide: GGA and GGA+U calculations
Keywords: اولین محاسبه اصل; Structural stability; Magnetic ground state; Transition temperature; First-principle calculation;
Role of Cr-rich carbide precipitates in the intergranular oxidation of Ni-Cr alloys
Keywords: اولین محاسبه اصل; Corrosion; Oxidation; Alloy; Atom probe tomography; First-principle calculation;
Re-exchange of Fe and Cu at the interface in sintered Nd-Fe-B magnets: A method to eliminate Fe precipitation at grain boundaries
Keywords: اولین محاسبه اصل; Nd-Fe-B; Grain boundaries; Magnetic materials; First-principle calculation;
Composition evolution of gamma prime nanoparticles in the Ti-doped CoFeCrNi high entropy alloy
Keywords: اولین محاسبه اصل; High entropy alloy; Precipitation; Atom probe tomography; First-principle calculation;
Fabrication of low-resistance LaNixO3+δ thin films for ferroelectric device electrodes
Keywords: اولین محاسبه اصل; LaNiO3; Thin film; Sol-gel; Electrical property; First-principle calculation; Rare earths;
A theoretical study on the metal contacts of monolayer gallium nitride (GaN)
Keywords: اولین محاسبه اصل; Monolayer GaN; Ohmic contact; Schottky barrier; First-principle calculation;
The sensing mechanism of N-doped SWCNTs toward SF6 decomposition products: A first-principle study
Keywords: اولین محاسبه اصل; Decomposition products of SF6; N atom modification; SWCNTs; Surface adsorption; First-principle calculation;
A novel litchi-like LiFePO4 sphere/reduced graphene oxide composite Li-ion battery cathode with high capacity, good rate-performance and low-temperature property
Keywords: اولین محاسبه اصل; Li-ion battery; Nanostructure; Capacity; First-principle calculation;
Tunable Rashba spin splitting in two-dimensional graphene/As-I heterostructures
Keywords: اولین محاسبه اصل; Rashba spin splitting; Van der Waals heterostructure; Graphene; Chemical functionalized arsenene; First-principle calculation;
Insights into the Li+ storage mechanism of TiC@C-TiO2 core-shell nanostructures as high performance anodes
Keywords: اولین محاسبه اصل; Lithium-ion battery anode; Core-shell nanostructure; Titanium dioxide; Titanium carbide; First-principle calculation;
Dissolution mechanisms and kinetics of δ phase in an aged Ni-based superalloy in hot deformation process
Keywords: اولین محاسبه اصل; Alloy; Hot deformation; δ phase; Dissolution mechanisms; First-principle calculation;
First-principles study of monolayer SnS2(1âx)Se2x alloys as anode materials for lithium ion batteries
Keywords: اولین محاسبه اصل; Lithium ion batteries; SnS2(1âx)Se2x alloy; First-principle calculation;
Crystal growth, electronic structure and optical properties of Sr2Mg(BO3)2
Keywords: اولین محاسبه اصل; Crystal growth; Sr2Mg(BO3)2; Raman crystal; First-principle calculation;
Anchoring effects of S-terminated Ti2C MXene for lithium-sulfur batteries: A first-principles study
Keywords: اولین محاسبه اصل; Lithium-sulfur batteries; Sulfur functionalized Ti2C MXene; First-principle calculation;
Effects of Li doping and point defect on the magnetism of ZnO
Keywords: اولین محاسبه اصل; Li doping and point defect; ZnO; Magnetism; First-principle calculation;
Enhanced microwave absorption properties of Co-doped SiC at elevated temperature
Keywords: اولین محاسبه اصل; Co-doped SiC powders; Microwave absorption; First-principle calculation;
La doping inhibits stress production at the grain boundaries in Ni-WC coating
Keywords: اولین محاسبه اصل; Coating materials; Powder metallurgy; Rapid-solidification; Diffusion; Grain boundaries; First-principle calculation;
Electronic and magnetic properties of MoSe2 armchair nanoribbons controlled by the different edge structures
Keywords: اولین محاسبه اصل; Nanoribbon; Transition-metal dichalcogenide; First-principle calculation; Hydrogenation; MoSe2;
C3N monolayers as promising candidates for NO2 sensors
Keywords: اولین محاسبه اصل; NO2 sensing; First-principle calculation; C3N monolayer; Adsorption;
Modulating electronic and magnetic properties of monolayer ZrSe2 by doping
Keywords: اولین محاسبه اصل; Transition-metal dichalcogenide; First-principle calculation; Doping; ZrSe2; Monolayer;
A systematic study of the microstructure and laser characteristics of Pr3+-doped lithium lutetium fluoride
Keywords: اولین محاسبه اصل; Crystal structures; First-principle calculation; Energy levels; Electric and magnetic dipole transitions;
Structural, electronic and magnetic properties of the H- passivated armchair MoSe2 nanoribbons with the periodic vacancy
Keywords: اولین محاسبه اصل; Nanoribbon; Transition-metal dichalcogenide; First-principle calculation; Vacancy; MoSe2;
First-principle study on phase stability of kesterite Cu2ZnSnS4 for thin film solar cells with off-stoichiometric composition
Keywords: اولین محاسبه اصل; Cu2ZnSnS4; Phase stability; Off-stoichiometric composition; First-principle calculation; Formation energy;
The role of the intrinsic Se and In vacancies in the interaction of O2 and H2O molecules with the InSe monolayer
Keywords: اولین محاسبه اصل; First-principle calculation; O2 and H2O; InSe; Surface adsorption; Doping; Oxidation;
A physical model of thermal vacancies within the CALPHAD approach
Keywords: اولین محاسبه اصل; Thermodynamics; Analytical methods; First-principle calculation; Defects; Phase transition;
Cohesion strength and atomic structure of W-Cu graded interfaces
Keywords: اولین محاسبه اصل; W-Cu graded interface; Cohesion strength; Atomic structure; First-principle calculation;
First-principles investigation on slip systems and twinnability of TiC
Keywords: اولین محاسبه اصل; Generalized stacking fault energy; Slip system; Twin; First-principle calculation;
Pressure-induced phase transformations in Mg3P2 from first-principles calculations
Keywords: اولین محاسبه اصل; Semiconductor; Crystal structure; Electronic properties; Phase transitions; High pressure; First-principle calculation;
Role of nitrogen-related complex in stabilizing ferromagnetic ordering in a rare-earth and nitrogen codoped ZnO
Keywords: اولین محاسبه اصل; ZnO; Diluted magnetic semiconductor; Ferromagnetism; Magnetron sputtering; First-principle calculation;
First-principle calculations and experimental investigation on the infrared emissivity property of Mg-doped ZnO
Keywords: اولین محاسبه اصل; Infrared emissivity; Mg doped ZnO; Electronic properties; First-principle calculation;
First-principle studies of radioactive fission productions of Cs/Sr/Ag/I adsorption on silicon carbide in HTGR
Keywords: اولین محاسبه اصل; First-principle calculation; Fission product; Silicon carbide; Adsorption behavior; HTGR;
Design of a new two-dimensional diluted magnetic semiconductor: Mn-doped GaN monolayer
Keywords: اولین محاسبه اصل; Mn-doped GaN monolayer; Magnetic properties; Electronic structure; First-principle calculation;
High-temperature corrosion mechanism of YSZ coatings subject to calcium-magnesium-aluminosilicate (CMAS) deposits: First-principles calculations
Keywords: اولین محاسبه اصل; CMAS; YSZ thermal barrier coatings; Delamination mechanism; First-principle calculation;
The synergetic effect of V and Fe-co-doping in TiO2 studied from the DFTÂ +Â U first-principle calculation
Keywords: اولین محاسبه اصل; Titanium dioxide; Photocatalysis; First-principle calculation; V-Fe co-doping; Synergetic effect;
First-principle investigation 3,4-ethylenedioxythiophene molecule adsorption on Cu(110)-(2 â¯Ã⯠1)O surface
Keywords: اولین محاسبه اصل; First-principle calculation; 3,4-ethylenedioxythiophene; Surface adsorption; Cu(110)-(2 â¯Ã⯠1)O surface;