RESUMO
OBJECTIVE: The objective of this study was to apply computational modeling tools to assist in the design of titanium dental castings. The tools developed should incorporate state-of-the-art micromodels to predict the depth to which the mechanical properties of the crown are affected by contamination from the mold. The model should also be validated by comparison of macro- and micro-defects found in a typical investment cast titanium tooth crown. METHODS: Crowns were hand-waxed and investment cast in commercial purity grade 1 (CP-1) titanium by a commercial dental laboratory. The castings were analyzed using X-ray microtomography (XMT). Following sectioning, analysis continued with optical and scanning electron microscopy, and microhardness testing. An in-house cellular-automata solidification and finite-difference diffusion program was coupled with a commercial casting program to model the investment casting process. A three-dimensional (3D) digital image generated by X-ray tomography was used to generate an accurate geometric representation of a molar crown casting. Previously reported work was significantly expanded upon by including transport of dissolved oxygen and impurity sources upon the arbitrarily shaped surface of the crown, and improved coupling of micro- and macro-scale simulations. RESULTS: Macroscale modeling was found to be sufficient to accurately predict the location of the large internal porosity. These are shrinkage pores located in the thick sections of the cusp. The model was used to determine the influence of sprue design on the size and location of these pores. Combining microscale with macroscale modeling allowed the microstructure and depth of contamination to be predicted qualitatively. This combined model predicted a surprising result--the dissolution of silicon from the mold into the molten titanium is sufficient to depress the freezing point of the liquid metal such that the crown solidifies the subsurface. Solidification then progresses inwards and back out to the surface through the silicon-enriched near-surface layer. The microstructure and compositional analysis of the near-surface region are consistent with this prediction. SIGNIFICANCE: A multiscale model was developed and validated, which can be used to design CP-Ti dental castings to minimize both macro- and micro-defects, including shrinkage porosity, grain size and the extent of surface contamination due to reaction with the mold material. The model predicted the surprising result that the extent of Si contamination from the mold was sufficient to suppress the liquidus temperature to the extent that the surface (to a depth of approximately 100 microm) of the casting solidifies after the bulk. This significantly increases the oxygen pickup, thereby increasing the depth of formation of alpha casing. The trend towards mold materials with reduced Si in order to produce easier-to-finish titanium castings is a correct approach.
