A research team from the University of Tokyo, led by Yuuki Kubo and Shiji Tsuneyuki, has developed a novel computational method that combines molecular dynamics simulations with X-ray diffraction data to efficiently determine the crystal structures of multiphase materials. Unlike conventional approaches, this method bypasses the need for prior knowledge of lattice constants, enabling the analysis of existing experimental data that was previously inaccessible. The technique has successfully identified complex crystal structures in materials like graphite, diamond, and silicon dioxide. It opens new possibilities for uncovering undiscovered material phases and advancing materials science by integrating experimental and simulation data. This innovation, published in The Journal of Chemical Physics, has significant implications for developing new materials and exploring the diversity of crystal structures.
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