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Unraveling the Crystallization Kinetics of the GeSbTe Phase Change Compound with a Machine-Learned Interatomic Potential
Omar Abou El Kheir, Luigi Bonati, Michele Parrinello +1
The phase change compound GeSbTe (GST225) is exploited in advanced non-volatile electronic memories and in neuromorphic devices which both rely on a fast and reversible…
Prediction of a supersolid phase in high-pressure deuterium
Chang Woo Myung, Barak Hirshberg, Michele Parrinello
Supersolid is a mysterious and puzzling state of matter whose possible existence has stirred a vigorous debate among physicists for over 60 years. Its elusive nature stems from the…
Atomistic Mechanism of the Nucleation of Methylammonium Lead Iodide Perovskite from Solution
Paramvir Ahlawat, Pablo Piaggi, Michael Graetzel +2
In the ongoing intense quest to increase the photoconversion efficiencies of lead halide perovskites, it has become evident that optimizing the morphology of the material is essent…
Entropy based fingerprint for local crystalline order
Pablo M. Piaggi, Michele Parrinello
We introduce a new fingerprint that allows distinguishing between liquid-like and solid-like atomic environments. This fingerprint is based on an approximate expression for the ent…
Microscopic origins of the anomalous melting behaviour of high-pressure sodium
Hagai Eshet, Rustam Z. Khaliullin, Thomas D. Kühne +2
Recent experiments have shown that sodium, a prototype simple metal at ambient conditions, exhibits unexpected complexity under high pressure. One of the most puzzling phenomena in…
Nucleation mechanism for the direct graphite-to-diamond phase transition
Rustam Z. Khaliullin, Hagai Eshet, Thomas D. Kuhne +2
Graphite and diamond have comparable free energies, yet forming diamond from graphite is far from easy. In the absence of a catalyst, pressures that are significantly higher than t…