Accurate prediction of materials phase diagrams from first principles remains a central challenge in computational materials science. Machine-learning interatomic potentials can provide near-DFT ...
Material science, at its core, is an interdisciplinary field focusing on the discovery and design of new materials. It combines elements of physics, chemistry and engineering to understand and ...
Understanding the anharmonic phonon properties of crystal compounds—such as phonon lifetimes and thermal conductivities—is essential for investigating and optimizing their thermal transport behaviors.
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