Extending the elastic modulus prediction model for covalently bonded materials towards the application in different temperatures

Abstract Mechanical properties are critical to material performance and are influenced by external conditions, notably temperature. Uncovering the mechanisms through which temperature influences these properties is essential for material development and application. In our previous work, an atomic-scale-structure-based model was introduced to predict the Young’s modulus ( E ) of various doped amorphous carbons, expressed as E = k K eff ( C N eff – 2 .0)1 .5 . This model emphasizes two critical material properties: effective coordination number ( CN eff ) and effective bond stiffness ( K eff ). However, this model is restricted to the predictions at room temperature, its applicability must be extended to broader temperature ranges to address the challenges posed by complex thermal environments. Research indicates that the temperature may influence the Young’s modulus by both CN eff and K eff . These temperature effects could be incorporated by changing the constant pre-factor k to a temperature-dependent function k ( T ). Through high-throughput molecular dynamics simulation statistics, we obtained the detailed expression of k ( T ), ultimately achieving a successful extension of the previous model. While, compared to the previous work, the new model keeps errors within 50.0 GPa for Young’s modulus predictions across 100–1000 K, with a fitted R 2 of 0.987, demonstrating a high predictive accuracy. In summary, this foundational work further explores the relationships among external conditions, atomic-scale structure, and Young’s modulus. It is expected that this work will greatly benefit the development, preparation, and utilization of novel materials.