The Center for Next Generation of Materials by Design specifically addresses four scientific problems that currently hinder computational materials design from becoming a robust tool that can deliver new functional materials. Our focus on overcoming these problems distinguishes us from other efforts in computational materials design.

Multiple-Property Design. In reality, a material must simultaneously satisfy multiple property requirements to truly be useful. Thus, we need a computational design environment that can effectively and simultaneously predict multiple properties, apply constraints, and provide on-the-fly assessment of trade-offs between multiple properties. In addition, the search should be able to look beyond known materials. The Materials Project and the Center for Inverse Design have developed high-throughput ab-initio computation environments; but achieving multi-property design will require improved workflow management and data mining capabilities.

Accuracy and Relevance. Multi-property computational materials design requires calculations of sufficient speed and accuracy to predict and compare a wide range of materials and associated properties. In particular, we need to rapidly compute accurate formation energies to make quantitative statements about phase stability, and we need to compute accurate bandgaps to assess, predict, and rationally design optoelectronic properties and interfacial charge-transport behavior. This necessitates algorithmic advances to dramatically decrease computational expense/time.

Metastability. Many technologically relevant materials are kinetically stabilized and not at their true thermodynamic minimum, i.e., they are metastable. Many of these kinetically stabilized materials show improved functionality over their thermodynamically stable counterparts. Despite the increasing appreciation for the technological importance of metastable materials, there has yet to be a systematic way to incorporate and actively design for functional metastability.

Synthesizability. Computational materials design has made significant progress in deciding what should be made; however, its ability to decide and guide what can be made is poor. For stable compounds, the goal is to make a stable material from precursors. For metastable systems, the goal is to make a metastable material without its decomposition to the equilibrium system using precursors and synthesis pathways that may not be known. At best, the current theory can indicate if a particular equilibrium material should exist in a particular chemical potential space. A theory or approach to guide materials synthesis is the next great challenge in materials design.