Порівняння методів

	CALPHAD	Фазово-польове моделювання	Рентгенодифракційне Рітвельдівське уточнення
Галузь	Матеріалознавство	Матеріалознавство	Матеріалознавство
Родина	Process / pipeline	Process / pipeline	Process / pipeline
Рік появи	1970	1958	1969
Автор методу	Larry Kaufman	John W. Cahn	Hugo Rietveld
Тип	Computational method	Simulation method	Refinement method
Основоположне джерело	Kaufman, L., & Bernstein, H. (1970). Computer Calculation of Phase Diagrams. Academic Press.	Cahn, J. W. (1958). Free energy of a nonuniform system: Interfacial free energy. The Journal of Chemical Physics, 28(2), 258-267.	Rietveld, H. M. (1969). A profile refinement method for nuclear and magnetic structures. Journal of Applied Crystallography, 2(2), 65-71.
Інші назви	CALPHAD method, computational thermodynamics	phase-field method, diffuse interface method	Rietveld refinement, powder diffraction refinement
Пов'язані	3	3	3
Підсумок	CALPHAD (CALculation of PHAse Diagrams) is a computational method for predicting thermodynamic equilibrium properties and phase diagrams of multicomponent alloys. Pioneered by Larry Kaufman in 1970, CALPHAD combines experimental and computational data to assess thermodynamic properties of phases and subsequently predict equilibrium conditions. It is the standard methodology in physical metallurgy and materials design for alloy development, process optimization, and understanding phase stability.	Phase-Field Modeling (PFM) is a continuum computational method for simulating microstructure evolution, phase transitions, and interfacial dynamics without explicitly tracking moving boundaries. Developed from Cahn-Ginzburg-Landau theory in the 1950s, PFM represents distinct phases through continuous order parameters that vary smoothly over diffuse interfaces. This approach elegantly handles topological changes (nucleation, coalescence, pinch-off), complex interface geometries, and strongly coupled multiphysics. It is the dominant method for studying dendritic growth, spinodal decomposition, grain evolution, and reactive transport in materials science.	XRD Rietveld Refinement is a method for extracting detailed crystal structure information from powder diffraction data by comparing observed and calculated diffraction patterns through least-squares refinement. Developed by Hugo Rietveld in 1969, this technique enables determination of atomic positions, occupancies, thermal parameters, and phase fractions directly from powder data without requiring single crystals. It is the standard approach in materials characterization for structural analysis, phase identification, and quantification.