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The research and development linking materials science and engineering with computer calculations and simulations in the last decade have given birth to a revolutionary approach for quantitative conceptual design of various materials. A comprehensive combination of thermodynamic and kinetic models makes it possible to predict material compositions, structures and properties resulting from various materials processing.
The increased importance of mathematical modeling for product development and process control has proven the high need for thermodynamic calculations and kinetic simulations. Modern quantitative conceptual design of advanced materials has tremendously benefited from computational thermodynamics and kinetics.
The information about the equilibrium or partial-/local-equilibrium state of specific elements/species/phases in a heterogeneous interaction system and about kinetics of phase transformations (as well as chemical reactions, surface reactions, nucleation, particle growths/dissolutions, fluid flow, etc.) in a certain materials process, which can be provided by a software system, is essential for solving many real problems ranging from materials design and process development in chemical, metallurgical, automobile, aerospace and electronic industries, to resource exploitation, energy conversion and waste management in natural and environmental engineering. An important feature of a thermochemical/kinetic databank is that it also provides an easy way, compared to experimental work, to investigate how the equilibrium or partial-/local-equilibrium state and dynamic process can be affected by various external and internal factors. Moreover, a computerized thermochemical/kinetic databank has the great advantage, compared to handbooks, in providing the user with self-consistent, reliable and the most recent data.
A general thermochemical/kinetic databank must have high-quality and internally-consistent data for a number of fields that traditionally have been regarded as separate, e.g., metallurgy, steels/alloys, ceramics, high temperature gas phase equilibria, aqueous chemistry, and geochemistry. In most applications, the number of components in a heterogeneous interaction system/process is so large that the equilibrium or partial-/local-equilibrium state and process kinetics can be efficiently and reliably calculated/simulated only by using computer software. The establishment of the Thermo-Calc and DICTRA databank systems is a successful attempt to provide such powerful and sophistic software systems, which are easy to learn and use for all kinds of thermochemical calculations and for some types of kinetic simulations.
Thermochemical calculations by Thermo-Calc, and kinetic simulations by DICTRA, can dramatically enhance your capacity in designing/developing new materials, selecting temperatures for heat treatments, optimizing yields of manufacturing processes, supervising materials applications, protecting environments, etc. These comprehensive software/database/interface packages have been proved worldwide to be the most powerful and flexible engineering tools that help eliminate expensive and time-consuming experiments, improve quality performance, and control environmental impacts. |
Assessment of Thermodynamic Data
Scientific References
Thermo-Calc and Thermodynamic Databases
DICTRA and Mobility Databases |
