4 papers
Benchmarking empirical and machine-learned interatomic potentials using phase diagram predictions for Lead
Tom Hellyar, Pascal T. Salzbrenner, Peter I. C. Cooke +3
We compare the predicted phase behaviour of lead (Pb) using three different interatomic potential models, including an embedded atom method (EAM), a modified embedded atom method (…
Competing Hydrogenation Pathways to Metastable CaH Revealed by Machine-Learning-Potential Molecular Dynamics
Ryuhei Sato, Peter I. C. Cooke, Maélie Caussé +8
The synthesis of the high- superhydride CaH has stimulated significant interest in understanding synthesis pathways for metastable hydrides. However, the microscopic mecha…
Inverse Isotope Effect in the Ternary Perovskite Hydride SrPdH/D: A Signature of Quantum Zero-Point Fluctuations
Wencheng Lu, Mihir Sahoo, Roman Lucrezi +9
Guided by first-principles calculations, we demonstrate superconductivity in the ternary perovskite hydride SrPdH, synthesized at low pressure. Structural characterization…
High-pressure stabilization of Mg2IrH7: Structural proximity to high-Tc superconductivity
Shubham Sinha, Wencheng Lu, Mads F. Hansen +14
MgIrH is a metastable complex metal hydride with a predicted superconducting transition temperature as high as 170 K at ambient pressure. Following the synthesis of isomorp…