Computer Simulations from Thermodynamic Data: Materials Protection and Development

Abstract

The development and optimization of materials and processes are generally extremely time-consuming and costly Operations. As a result, significant delays are frequently encountered before important materials advances can be introduced in technological applications. For these reasons, thermodynamic calculations and simulations based on critically evaluated data are now finding wide and increasing use as basic tools in materials and process design. Commercial Software packages incorporating thermodynamic databases are already available for this purpose. Their use enables the number of direct measurements to be minimized, as Information on necessary process conditions can be obtained very rapidly and inexpensively to achieve a product of the required purity with the minimum waste of energy and materials.Typical examples of materials development now being assisted and improved with the help of thermodynamic calculations are■ selection of optimum melting and casting conditions for complex alloys,■ optimization of deposition conditions in chemical-vapor-deposition and physical-vapor-deposition production of metal and oxide coatings,■ definition of suitable compositions and heat-treatment conditions in the production of application-specific materials, and■ prediction of energy requirements and environmental emissions associated with specific materials-processing Operations.Equilibrium thermodynamic calculations alone can sometimes prove satisfac-tory for Simulation of high-temperature technological processes. However, for reliability of simulations at lower temperatures, kinetic factors cannot be neglected. For this reason, recent Software developments include descriptions of diffusion phenomena, or rates of reaction. Significant here is the more fundamental Information provided for nonequilibrium conditions.This often gives new insight into the basis of compositional and phase changes in complex Systems under different process conditions. The reliability of thermodynamic simulations clearly depends upon the reliability of the data used. A significant drawback here is that many classic thermodynamic data compilations contain values for pure inorganic substances only (e.g., References 4–6). There are very few processes, however, for which the reactants and products can be regarded as simple stoichiometric Compounds. Even very small amounts of dissolved gases or other impurities in a product material can seriously impair its properties.