Computer program for equilibrium calculation and diffusion simulation

来源期刊：中国有色金属学报(英文版)2000年第2期

论文作者：蒋超 金展鹏

文章页码：156 - 161

Key words：diffusion; thermodynamics; kinetics; phase diagram

Abstract: A computer program called TKCALC(thermodynamic and kinetic calculation) has been successfully developed for the purpose of phase equilibrium calculation and diffusion simulation in ternary substitutional alloy systems. The program was subsequently applied to calculate the isothermal sections of the Fe-Cr-Ni system and predict the concentration profiles of twoγ/γsingle-phase diffusion couples in the Ni-Cr-Al system. The results are in excellent agreement with THERMO-CALC and DICTRA software packages. Detailed mathematical derivation of some important formulae involved is also elaborated.