Synthesis Genome for Novel Oxides: Accelerating Realization of Advanced Materials
Abstract
Today, advances in computational materials modeling are accelerating us towards a future where most properties of real and virtual compounds can be available on demand, enabling rapid screening in material design efforts. Materials Genome Initiative-style efforts have produced several examples of computationally designed materials in the fields of energy storage, catalysis,thermoelectrics, and hydrogen storage, as well as large data resources that can be used to screen for potentially transformative compounds. These successes in accelerated materials design have moved the bottleneck in materials development towards the synthesis of novel compounds, and much of the momentum and efficiency gained in the design process becomes gated by trial and error synthesis techniques. The objective of our proposed research is to continue to do for materials synthesis what modern computational methods are doing for materials properties: Build predictive tools for synthesis so that targeted compounds can be synthesized in a matter of days, rather than months or years. We plan to continue our approach combining natural language processing, first principles modeling, and materials processing economics, to collect and determine the synthesis recipes for hundreds of thousands of inorganic compounds, and combine that information with first principles thermochemical data, to suggest synthesis routes for novel compounds, and evaluate their economic feasibility. This proposal describes the development of these activities applied to the development of synthesis routes for oxides andalloy development.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Apr 24, 2019
- Source ID
- N000141912114
Entities
People
- Elsa A Olivetti
Organizations
- Massachusetts Institute of Technology
- Office of Naval Research
- United States Navy