ab initio PRediction Of MaterIal SynthEsis

Introduction

Ab initio simulation techniques have evolved to the point that we can reliably predict many properties of materials before they have been synthesized. This paradigmatic change has led to databases that contain millions of theoretically predicted materials with desirable attributes.

Importance of Predicting Material Synthesis

However, all this information is of little use if we cannot predict if these novel materials can be made at all. I will develop a framework based on first-principles computer simulations to predict if and how a material can be made.

Goals of the Proposed Approach

The proposed approach will:

1. Boost the success rate of “materials by design”.
2. Expedite experiments to create novel materials.
3. Greatly enhance the speed of materials discovery.

Methodology

To achieve this goal, computational methods that combine:

• Crystal structure prediction
• Advanced statistical sampling
• State-of-the-art machine learning techniques

will be designed.

Benchmarking and Software Development

The whole framework will be benchmarked on model systems with known properties. The resulting software will be made generic and open-source.

Application of the Framework

The computational framework will be used to gain mechanistic insight into the physical processes that control the formation of specific functional materials, including:

• High-pressure phases of matter
• Perovskites
• Molecular crystals