Raman Model Predicting Hardness of Covalent Crystals

TL;DR

This paper introduces a new theoretical model linking vibrational Raman spectra to the hardness of covalent crystals, enabling nondestructive hardness prediction especially for superhard materials.

Contribution

A novel model that predicts covalent crystal hardness from Raman spectra, validated across simple and complex crystal structures.

Findings

Model accurately predicts hardness from Raman spectra.

Applicable to complex multicomponent crystals.

Enables in situ hardness assessment of superhard materials.

Abstract

Based on the fact that both hardness and vibrational Raman spectrum depend on the intrinsic property of chemical bonds, we propose a new theoretical model for predicting hardness of a covalent crystal. The quantitative relationship between hardness and vibrational Raman frequencies deduced from the typical zincblende covalent crystals is validated to be also applicable for the complex multicomponent crystals. This model enables us to nondestructively and indirectly characterize the hardness of novel superhard materials synthesized under ultra-high pressure condition with the in situ Raman spectrum measurement.