Keywords: گسترش خوشه; Alloy phase prediction; Machine learning; Active learning; Interatomic potentials; Cluster expansion; Moment Tensor Potentials;
مقالات ISI گسترش خوشه (ترجمه نشده)
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Keywords: گسترش خوشه; Formation energies of alloys; High entropy alloys; Cluster expansion;
Keywords: گسترش خوشه; Cluster expansion; Computational thermodynamics; Alloys; Microstructure design; Phase diagrams;
Keywords: گسترش خوشه; Semiconductor quantum optics; Open quantum many-particle systems; Equations of motion; Cluster expansion; Micro laser; Photon correlations;
Keywords: گسترش خوشه; Antiphase boundary; Cluster expansion; Monte Carlo; Ab initio calculation;
Keywords: گسترش خوشه; Cluster variation method; Cluster expansion;
Keywords: گسترش خوشه; NCM; Structural degradation; Oxygen evolution; First-principles calculations; In-situ XRD; Cluster expansion;
Keywords: گسترش خوشه; Statistical theory of condensation; Gibbs statistics; Equation of state; Cluster expansion; Cluster irreducible integral; Lennard-Jones potential; 05.20.-y; 05.20.Jj; 05.50.+q; 05.70.Ce; 05.70.Fh; 51.30.+i; 64.10.+h; 64.60.-i; 64.60.De; 64.70.F-;
Keywords: گسترش خوشه; Molecular association; Cluster expansion; Square well potential; Partition function;
Keywords: گسترش خوشه; Cluster expansion; Adsorbate interactions; Surface ordering; Genetic algorithm; MAPS; Steepest descent;
Keywords: گسترش خوشه; Cluster expansion; Monte Carlo; Density Functional; Redox; Fuel cell; Atomic ordering; Lanthanum perovskite; Yttria-stabilized zirconia
Keywords: گسترش خوشه; Surface and bulk free energy; Contours; Cluster expansion; Lattice-gas models;
Transparency enhancement for SrVO3 by SrTiO3 mixing: A first-principles study
Keywords: گسترش خوشه; Transparent conducting oxides; Density functional theory; Phase diagrams; Cluster expansion; Dielectric function; Absorption spectra;
CE Screen: An energy-based structure screening automatic workflow
Keywords: گسترش خوشه; Cluster expansion; High-throughput screening; First principles calculation; MatCloud;
Spatially-correlated site occupancy in the nonstoichiometric meta-stable ε-Al60Sm11 phase during devitrification of Al-10.2â¯at.% Sm glasses
Keywords: گسترش خوشه; Nonstoichiometric compound; Cluster expansion; Monte Carlo simulation; Molecular dynamics simulation;
Theoretical investigation of solid solution states of Ti1âxVxH2
Keywords: گسترش خوشه; Ti-V alloy; Metal hydride; Stacking-ordered-structure; First-principles calculations; Cluster expansion;
Modeling of complex ternary structures: Cu-Ni-Pd alloys via first-principles
Keywords: گسترش خوشه; Ab initio calculations; Cluster expansion; Phase diagram; Temperature-dependent; Thermodynamic modeling;
Asymmetric mixing behavior and stability of the predicted phases in the W-Cu system
Keywords: گسترش خوشه; W-Cu; First-principles; Cluster expansion; Stability; Phonon;
First-principles phase diagram calculations for the carbonate quasibinary systems CaCO3-ZnCO3, CdCO3-ZnCO3, CaCO3-CdCO3 and MgCO3-ZnCO3
Keywords: گسترش خوشه; Density functional theory; Cluster expansion; Phase diagram; Calcite; Dolomite; Minrecordite;
Quantifying uncertainties in first-principles alloy thermodynamics using cluster expansions
Keywords: گسترش خوشه; Bayesian; Cluster expansion; Uncertainty quantification; Predictive modeling; Alloy modeling; Ground state line; Phase diagram; Phase transition;
Second cluster integral from the spectrum of an infinite XXZ spin chain
Keywords: گسترش خوشه; XXZ-chain; Cluster expansion;
Multiscale ab initio simulation of Ni-based alloys: Real-space distribution of atoms in γ + γⲠphase
Keywords: گسترش خوشه; Cluster expansion; Density functional theory; Monte Carlo simulation; Microstructure; Ni-alloys; Large-scale simulation;
The LOCV nucleonic matter correlation and distribution functions versus the FHNC/SOC and the Monte Carlo calculations
Keywords: گسترش خوشه; Nucleonic matter; Operator-dependent correlation (distribution) functions; LOCV; FHNC/SOC; Monte Carlo; Cluster expansion; Normalization constraint;
Phase behavior and mechanical properties of Ni–W studied by first-principles calculations and ab initio based thermodynamics
Keywords: گسترش خوشه; Cluster expansion; Nickel-tungsten; Density functional theory; Elastic properties; Thermodynamics
A cluster expansion model for rate constants of surface diffusion processes on Ag, Al, Cu, Ni, Pd and Pt(100) surfaces
Keywords: گسترش خوشه; Atomic process; Activation barrier; Nudged elastic band; Cluster expansion; Embedded atom method (EAM); Transition state theory;
The nucleonic matter LOCV calculations in a periodic box versus the FHNC method
Keywords: گسترش خوشه; LOCV; PBLOCV; FHNC; PBFHNC; Cluster expansion; Normalization constraint
First-principles based modeling of hydrogen permeation through Pd–Cu alloys
Keywords: گسترش خوشه; Hydrogen permeability; Membrane; Cluster expansion; First-principles calculation; Kinetic Monte Carlo
First principles calculation of the Al3U–Si3U pseudobinary fcc phase equilibrium diagram
Keywords: گسترش خوشه; Solid solution U(AlSi)3; Cluster expansion; First principles
Grid-increment cluster expansion for polymorphic structures in alloys
Keywords: گسترش خوشه; Cluster expansion; Polymorphs; Alloy; Theory; First-principles calculations
No miscibility gap in Pt-Rh binary alloys: A first-principles study
Keywords: گسترش خوشه; Ab initio; Cluster expansion; Pt-Rh; Miscibility gap; Density functional theory;
Accurate coverage-dependence incorporated into first-principles kinetic models: Catalytic NO oxidation on Pt (1Â 1Â 1)
Keywords: گسترش خوشه; Adsorbate-adsorbate interactions; DFT; Cluster expansion; Rate laws; NO oxidation kinetics; Pt (1 1 1); O2 dissociation; DFT; density functional theory; CE; cluster expansion; BEP; Brønsted-Evans-Polyani; GCMC; Grand Canonical Monte Carlo; NN; ne
Generating derivative structures at a fixed concentration
Keywords: گسترش خوشه; Alloys; Cluster expansion; Derivative structures; Enumeration; Ag–Pt; Silver–platinum
Finding new phases for precipitate-hardening in platinum and palladium alloys
Keywords: گسترش خوشه; Platinum; Palladium; Platinum alloys; Palladium alloys; Cluster expansion; Alloy modeling; Alloy thermodynamics
Stability of the C14 Laves phase (Fe,Si)2Mo from ab initio calculations
Keywords: گسترش خوشه; First principles; Stability of laves phase; Cluster expansion; Solubility of Si in Fe2Mo; Monte Carlo simulation
Surface segregation in nanoparticles from first principles: The case of FePt
Keywords: گسترش خوشه; Nanocrystalline materials; Magnetic anisotropy; Surface segregation; Monte Carlo techniques; Cluster expansion
Cluster expansion models for Fe–Cr alloys, the prototype materials for a fusion power plant
Keywords: گسترش خوشه; Fusion; Monte Carlo; Cluster expansion; Fe–Cr alloys; Ferromagnetism
ATAT@WIEN2k: An interface for cluster expansion based on the linearized augmented planewave method
Keywords: گسترش خوشه; Cluster expansion; First-principles; DFT; Full-potential LAPW; Formation energies; Alloy; Ordering; Disordered alloy
Thermodynamics of mixing in MgSiO3–Al2O3 perovskite and ilmenite from ab initio calculations
Keywords: گسترش خوشه; ab initio; double defect method; cluster expansion; thermal modeling; solid solutions
Stability and instability of long-period superstructures in binary Cu–Pd alloys: A first principles study
Keywords: گسترش خوشه; Copper alloys; Intermetallic compounds; Density functional theory; Cluster expansion; MC-simulation
Saturation and condensate fraction reduction of cold alpha matter
Keywords: گسترش خوشه; 21.65.-f; 21.65.Mn; 03.75.Hh; Alpha matter; Variational theory of nuclear matter; Cluster expansion; Hypernetted chain approximation; Bose-Einstein condensation;
Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit
Keywords: گسترش خوشه; Cluster expansion; Phase diagram; Ab initio calculation; Vibrational entropy; Special quasirandom structure
CO substitution in HRu3(CO)10(μ-COMe) by the unsaturated diphosphine ligand 4,5-bis(diphenylphosphino)-4-cyclopenten-1,3-dione (bpcd): Synthesis and reactivity studies of the face-capped cluster Ru3(CO)7(μ3-COMe)[μ-P(Ph)CC(PPh2)C(O)CH2C(O)]
Keywords: گسترش خوشه; Ruthenium clusters; Ligand substitution; Diphosphine ligand; P-C bond activation; Cluster expansion;
Mathematical strategies in the coarse-graining of extensive systems: Error quantification and adaptivity
Keywords: گسترش خوشه; 65C05; 65C20; 82B20; 82B80; 82−0882−08Coarse-graining; A posteriori error estimate; Adaptive coarse-graining; Relative entropy; Lattice spin systems; Coarse-grained Monte Carlo method; Gibbs measure; Cluster expansion
First-principles calculations of the structural and thermodynamic properties of bcc, fcc and hcp solid solutions in the Al–TM (TM = Ti, Zr and Hf) systems: A comparison of cluster expansion and supercell methods
Keywords: گسترش خوشه; Ab initio electron theory; Cluster expansion; Phase stability; Special quasirandom structure (SQS); Thermodynamics
Ligand degradation and phosphorus scavenging in the reaction between 1,2-bis(diphenylphosphino)benzene (dppbz) and Ru6(μ6-C)(CO)17: Synthesis and X-ray structure of the edge-bridged square-pyramidal cluster HRu6(μ5-C)(μ3-P)(CO)14(dppbz)
Keywords: گسترش خوشه; Hexaruthenium cluster; Ligand substitution; Cluster expansion; P–C bond cleavage
Limit theorems in financial market models
Keywords: گسترش خوشه; Continuous double auction; Drift coefficient; Jump process; Cluster expansion; Dobrushin-Hryniv theory;
Reversible adsorption on a random site surface
Keywords: گسترش خوشه; Adsorption; Random site surface; Cluster expansion; Vertex cover
A combined cluster variation method and ab initio approach to the γ-Fe[N]/γâ²-Fe4N1 â x phase equilibrium
Keywords: گسترش خوشه; Iron-nitrogen system; Phase diagram; Ab initio calculations; Cluster variation method; Cluster expansion; Mössbauer spectroscopy;
Metallaborane reaction chemistry. Part 12. Some interactions of acetylenes and isocyanides with selected metallaboranes
Keywords: گسترش خوشه; Borane cluster; Metallaboranes; Cluster Aufbau; Cluster expansion; Cluster dismantling; Platinum, ruthenium, iridium and rhodium complexes of boranes and heteroboranes; X-ray crystal and molecular structures; Metallaborane reaction chemistry; Platinaboran