手法を比較

	CALPHAD	分子動力学	位相場モデリング
分野	材料科学	材料科学	材料科学
系統	Process / pipeline	Process / pipeline	Process / pipeline
提唱年	1970	1957	1958
提唱者	Larry Kaufman	Alder and Wainwright	John W. Cahn
種類	Computational method	Simulation method	Simulation method
原典	Kaufman, L., & Bernstein, H. (1970). Computer Calculation of Phase Diagrams. Academic Press.	Alder, B. J., & Wainwright, T. E. (1957). Phase transition for a hard sphere system. The Journal of Chemical Physics, 27(5), 1208-1209.	Cahn, J. W. (1958). Free energy of a nonuniform system: Interfacial free energy. The Journal of Chemical Physics, 28(2), 258-267.
別名	CALPHAD method, computational thermodynamics	MD simulation, molecular dynamics simulation, atomistic simulation	phase-field method, diffuse interface method
関連	3	3	3
概要	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.	Molecular Dynamics (MD) is a computational technique that simulates the motion of atoms and molecules by solving Newton's equations of motion under specified forces. Pioneered by Alder and Wainwright in 1957, MD integrates time-dependent atomic trajectories from initial positions, allowing prediction of material properties, phase transitions, and dynamic behavior. It bridges the gap between quantum mechanics (which determines interatomic forces) and macroscopic phenomena (accessible only through experiment), enabling study of timescales from femtoseconds to microseconds and length scales from angstroms to hundreds of nanometers.	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.