A computational interface for thermodynamic calculations software MTDATA

• Published in: Calphad Vol. 32; no. 1; pp. 129 - 134
• Main Authors: Huang, Zhiheng, Conway, Paul P., Thomson, Rachel C., Dinsdale, Alan T., Robinson, Jim A.J.
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier Ltd 01.03.2008; Elsevier
• Subjects: Computation; Computational thermodynamics; Computer programs; Computer simulation; Computers in experimental physics; COMSOL Multiphysics; Data acquisition: hardware and software; Dynamic link libraries; Exact sciences and technology; Instruments, apparatus, components and techniques common to several branches of physics and astronomy; Kinetic modelling; Mathematical models; MATLAB; MTDATA; Physics; Software; Thermodynamics; Computational thermodynamics; COMSOL Multiphysics; MTDATA; MATLAB; Kinetic modelling; Computer interfaces; Kinetic model; Thermodynamic model; Computer software
• ISSN: 0364-5916; 1873-2984
• DOI: 10.1016/j.calphad.2007.07.003

A novel computational interface between a thermodynamic calculations software MTDATA and a scientific computing software MATLAB is developed utilising the MATLAB interface to generic dynamic link libraries (DLLs). As such, runtine thermodynamic calculations can be performed in MATLAB environment with extended flexibility. In addition, combined thermodynamic-kinetic models developed in MATLAB can have a seamless link to MTDATA whenever thermodynamic parameters are required. Further extension of the interface to a multiphysics modelling software, COMSOL Multiphysics, is also introduced. The interface extends the capabilities of these three software packages and provides a methodology for sophisticated and even three dimensional combined thermodynamic-kinetic modelling. Applications of the interface in equilibrium thermodynamic calculation, nonequilibrium Scheil calculation, and diffusion in a multicomponent multiphase system are presented.