Towards the theory of hardness of materials

TL;DR

This paper explores simplified theoretical approaches to calculating material hardness, aiding in the evaluation of experimental results and the discovery of new hard materials through systematic computational methods.

Contribution

It introduces a theoretical framework for hardness that simplifies calculations and supports the discovery of novel hard materials using global optimization algorithms.

Findings

Simplified analytical formulas can effectively estimate hardness.

The approach helps evaluate controversial experimental data.

Systematic search for hard materials like SiO2 polymorphs is feasible.

Abstract

Recent studies showed that hardness, a complex property, can be calculated using very simple approaches or even analytical formulae. These form the basis for evaluating controversial experimental results (as we illustrate for TiO2-cotunnite) and enable a systematic search for novel hard materials, for instance, using global optimization algorithms (as we show on the example of SiO2 polymorphs).