Understanding and designing inorganic materials properties based on two- and multicenter bonds

Introduction

A major challenge for the green transition is our inability to rationally design inorganic materials with tailor-made properties. This project will tackle this inability by transforming our understanding of chemical bonding in inorganic materials.

Current Limitations

Understandable rules based on chemical bonds have greatly advanced chemistry but are missing for most material properties, severely limiting the rational design of materials. Until recently, quantum chemical bonding analysis of inorganic materials has only been carried out on a small scale, making it impossible to derive such rules using machine learning.

Focus on Multicenter Bonds

In addition, quantum chemical bonding analysis primarily focuses on two-center bonds. However, multicenter bonds play a critical role in material properties. For example, multicenter bonds have been held responsible for:

1. The superhardness of boron-containing compounds
2. The unusual properties of phase-change materials

Project Objectives

By significantly going beyond my recent results on two-center bonds predicting materials properties with simple machine-learning models, I propose to overcome these challenges. The overarching objective of MultiBonds is to derive understandable and universal rules based on chemical bonds for inorganic materials properties through large-scale quantum-chemical bonding analysis considering multicenter bonds.

Methodology

We will:

1. Develop and apply innovative automated quantum-chemical methods to compute, for the first time, multicenter bonding indicators on a large scale.
2. Use the generated database for developing novel predictive deep-learning models.
3. Create intuitive human-understandable rules for materials properties.

Applications

As initial applications, we will focus on phase-change materials with low thermal conductivities, magnetic and hard materials, since their properties are known to be governed by multicenter bonds, and they have critical applications (e.g., as thermoelectrics and in the green transition of vehicles).