Strain effects on oxygen vacancy formation energy in perovskites
Keywords: انرژی تشکیل واحدی; Perovskite; Vacancy formation energy; Strain; SOFC;
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Keywords: انرژی تشکیل واحدی; Pure elements; Vacancy formation energy; Vacancy activation energy; Self-diffusion coefficient; First-principles calculations;
Keywords: انرژی تشکیل واحدی; Direction curvature theory; Defect curvature; Atomic vacancy; Vacancy formation energy; Density functional theory;
A potential electrolyte (Ce1-x CaxO2-δ) for fuel cells:Theoretical and experimental study
Keywords: انرژی تشکیل واحدی; Fermi level; Band gap; Vacancy formation energy; Density of states; Association energy;
Non-equilibrium vacancy formation energies in metastable alloys - A case study of Ti0.5Al0.5N
Keywords: انرژی تشکیل واحدی; 61.72.Bb; 61.72.jd; 61.66.Dk; Metastable materials; Non-equilibrium; Vacancy formation energy; Hard coatings; Supercell approach;
Investigation of chemical compatibility between B-site doped La substituted SrTiO3 anode and stabilized zirconia electrolyte
Keywords: انرژی تشکیل واحدی; Solid oxide fuel cell; La substituted SrTiO3; Chemical compatibility; B site doping; Vacancy formation energy;
Special quasirandom structure method in application for advanced properties of alloys: A study on Ti0.5Al0.5N and TiN/Ti0.5Al0.5N multilayer
Keywords: انرژی تشکیل واحدی; Modelling alloys; Special quasirandom structure approach; Elastic constants; Vacancy formation energy; Multilayers;
Surface orientation dependence of the activation energy of S diffusion in bcc Fe
Keywords: انرژی تشکیل واحدی; Segregation kinetics; Vacancy formation energy; Activation energy of diffusion; Migration energy; Schottky defect mechanism; Density functional theory; Time-of-flight secondary ion mass spectrometry; Auger electron spectroscopy; X-ray diffraction;
Vacancy formation energies in metals: A comparison of MetaGGA with LDA and GGA exchange-correlation functionals
Keywords: انرژی تشکیل واحدی; Metals; Vacancy formation energy; MetaGGA;
Influence of the “surface effect” on the segregation parameters of S in Fe(100): A multi-scale modelling and Auger Electron Spectroscopy study
Keywords: انرژی تشکیل واحدی; Auger Electron Spectroscopy; Density Functional Theory; Fe(100); Vacancy formation energy; Diffusion; Surface segregation; Migration energy; Activation energy; Interaction parameter; Segregation energy; Surface effect;
The monovacancy formation energy and its effect on the electronic property, the lattice parameters and the hardness of the new found MAX phase, Nb2GeC
Keywords: انرژی تشکیل واحدی; MAX phase; First principle; Vacancy formation energy;
Molecular dynamics study of the temperature dependence and surface orientation dependence of the calculated vacancy formation energies of Al, Ni, Cu, Pd, Ag, and Pt
Keywords: انرژی تشکیل واحدی; Vacancy formation energy; Temperature dependence; Surface orientation
Thermodynamics of carbon solubility in ferrite and vacancy formation in cementite in strained pearlite
Keywords: انرژی تشکیل واحدی; Density-functional theory; Ferrite; Cementite; Carbon interstitial; Vacancy formation energy
Mean square amplitudes of vibration and associated Debye temperatures of rhenium, osmium and thallium
Keywords: انرژی تشکیل واحدی; X-ray diffraction; Debye temperature; hcp element; Vacancy formation energy
Reducing grain boundary, dislocation line and vacancy formation energies by solute segregation. I. Theoretical background
Keywords: انرژی تشکیل واحدی; Grain boundary energy; Dislocation line energy; Vacancy formation energy; Solute segregation