(198h) Computational Screening of High Temperature Materials for Environmental Barrier Thin Films

Environmental barrier coatings are an important technology for the commercialization of many high temperature refractory materials in oxidative environments. These films improve the lifetime of corrosion sensitive materials for application such as gas turbine engines, space vehicles, and soar-chemical applications. We present a computational approach to compare candidate coating materials and screen for ideal chemical properties based on the desired application. We have targeted a variety of high temperature coating materials to model chosen based on thermal properties, structural characteristics, and stability in oxidative environments. We have grown ALD films of a selection of materials predicted to be promising based on the computational results, and measured the oxidation resistance with thermogravimetric analysis. We present that these coatings improve the oxidation resistance of SiC by up to 64% at 1000^oC. We expect to utilize this computational screening method to develop more advanced stabilizing coatings for SiC and the myriad of other applications that require high-temperature oxidation resistant materials.