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Electronegativity Force Field for Prediction of Elastic Moduli
1Department of Engineering Mechanics, School of Civil Engineering, Wuhan University, Wuhan, Hubei 430072, China.
The Journal of Physical Chemistry. A
|July 31, 2023
Summary
A new electronegativity force field (EFF) accurately predicts covalent crystal elastic moduli using molecular mechanics. This efficient method identifies 25 ultrahigh-modulus materials, significantly reducing computational cost compared to first-principles calculations.
Area of Science:
- Materials Science
- Computational Chemistry
- Solid State Physics
Background:
- Macroscopic elastic moduli (bulk and shear) of covalent crystals depend on microscopic structural properties and stiffness.
- Predicting these moduli often requires computationally intensive methods.
Purpose of the Study:
- To develop an efficient computational method for predicting elastic moduli of covalent crystals.
- To parameterize a novel force field based on atomic electronegativities.
- To screen for ultrahigh-modulus materials.
Main Methods:
- Parameterization of microscopic bond and angle force constants using atomic electronegativities to create the electronegativity force field (EFF).
- Molecular mechanics calculations utilizing the EFF to determine elastic moduli.
- Comparison of EFF results with first-principles calculations.
Main Results:
- The electronegativity force field (EFF) was successfully developed.
- Calculated elastic moduli using EFF show good agreement with first-principles results.
- Computational cost was reduced by several orders of magnitude.
- 25 ultrahigh-modulus crystals (bulk modulus > 350 GPa) were identified.
Conclusions:
- The EFF provides an accurate and highly efficient approach for calculating elastic moduli of covalent crystals.
- This method is suitable for high-throughput screening of materials with exceptional mechanical properties.
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