Thermodynamic Analysis of Steels by Incorporating First-Principles Calculations into the CALPHAD Approach

Hiroshi Ohtani; N. Hanaya; Mitsuhiro Hasebe

doi:10.4028/www.scientific.net/MSF.539-543.2413

Paper Titles

A Thermodynamic Description of the Al-Ir System
p.2389

Free Energy Calculations of Precipitate Nucleation
p.2395

Abnormal Grain Growth Topology and Kinetics
p.2401

Thermodynamic Assessment of the Al-Cr System by Combining the First Principles and CALPHAD Methods
p.2407

Thermodynamic Analysis of Steels by Incorporating First-Principles Calculations into the CALPHAD Approach
p.2413

Modeling of HCP/D0₁₉, D0₁₉/L1₀, BCC/B2 Phase Equilibria in a Ti-Al System by the CVM-CALPHAD Method
p.2419

Theoretical Study of Glass Transition Based on Cluster Variation Method
p.2425

Computer Simulation of the Precipitate Evolution during Industrial Heat Treatment of Complex Alloys
p.2431

Computer Simulation of Grain Growth in Three Dimensions by the Phase Field Model with Anisotropic Grain-Boundary Mobilities
p.2437

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Thermodynamic Analysis of Steels by Incorporating First-Principles Calculations into the CALPHAD Approach

Abstract:

A thermodynamic analysis of the Fe−M−P (M = Nb, Ti) ternary system has been performed by combining first-principles calculations with the CALPHAD approach. Because of the lack of experimental information available, thermodynamic properties of orthorhombic anti-PbCl2-type FeMP were evaluated using the Full Potential Linearized Augmented Plane Wave method, and the estimated values were introduced into a CALPHAD-type thermodynamic analysis. Applying this procedure, the phase diagrams of the Fe−M−P ternary phase diagrams whose contents are uncertain so far were calculated with a high degree of probability. Phase diagrams for high-purity ferritic stainless steels obtained following the same procedure are also presented.