Researchers have developed a high-throughput computational framework for efficiently calculating lattice dynamics properties, advancing the understanding of thermal and vibrational behaviors of materials. This automated workflow determines interatomic force constants (IFCs) up to the fourth order from perturbed supercells, enabling the calculation of properties such as thermal conductivity, thermal expansion coefficients, and vibrational free energy. The approach incorporates methods to stabilize dynamically unstable materials at finite temperatures and introduces corrections for anharmonic effects, making it a powerful tool for studying phase stability and transitions. Optimized for accuracy and computational efficiency, the framework significantly reduces resource demands compared to traditional methods, enabling large-scale material screenings for applications like thermoelectrics, ferroelectrics, and aerospace materials. Integrated with user-friendly tools, this workflow opens new possibilities for innovation in material science.
For more details, please continue reading the full article under the following link:
https://www.nature.com/articles/s41524-024-01437-w
In general, if you enjoy reading this kind of scientific news articles, I would also be keen to connect with fellow researchers based on common research interests, including the possibility to discuss about any potential interest in the Materials Square cloud-based online platform ( www.matsq.com ), designed for streamlining the execution of materials and molecular atomistic simulations!
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Dr. Gabriele Mogni
Technical Consultant and EU Representative
Virtual Lab Inc., the parent company of the Materials Square platform
Website: Home | Virtual Lab Inc.
Email: gabriele@simulation.re.kr
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