Researchers from the Glaum group have contributed a new publication in the prestigious journal Proceedings of the National Academy of Sciences (PNAS).
The article, titled “Ab initio molecular dynamics prediction and experimental validation of the 14:4 rare-earth oxide-phosphate structure,” was developed in close collaboration with international partners, including Q. Hong and A. Navrotsky (Arizona State University) and B. Opila (University of Virginia).
The study combines advanced computational modeling with experimental validation to investigate a previously unresolved structural motif in rare-earth oxide-phosphates. Using ab initio molecular dynamics simulations, the team was able to predict the stability and atomic arrangement of a 14:4 structure type, which was subsequently confirmed through experimental work. This integrative approach provides new insights into the structural chemistry of complex inorganic materials and may contribute to the design of functional materials with tailored properties.
“This work demonstrates how powerful the combination of theoretical prediction and experimental verification can be in uncovering complex crystal structures,” says Robert Glaum. “Our collaboration highlights the importance of interdisciplinary and international partnerships in advancing modern materials chemistry.”
The publication is available online:
https://www.pnas.org/doi/10.1073/pnas.2604858123