Concepedia

Determining short-lived solid forms during phase transformations using molecular dynamics

Anders S. Larsen, Mark A. Olsen, Hadeel Moustafa, Flemming H. Larsen, Stephan P. A. Sauer, Jukka Rantanen, Anders Ø. Madsen

CrystEngComm · 2019 · 22 citations · 30 references

DOI

Concepts

Abstract

We demonstrate that elusive high-energy metastable crystal structures can be determined from molecular dynamics simulations.

References

30

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Molecular dynamics simulation of the ice nucleation and growth process leading to water freezing

Masakazu Matsumoto, Shinji Saito, Iwao Ohmine · Nature · 2002 · 959 citations

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Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations

Chemical Reviews · 2016 · 929 citations · Full text

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Functional materials discovery using energy–structure–function maps

Angeles Pulido, Linjiang Chen, Tomasz Kaczorowski et al. · Nature · 2017 · 498 citations · Full text

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Static and lattice vibrational energy differences between polymorphs

Jonas Nyman, Graeme M. Day · CrystEngComm · 2015 · 442 citations · Full text

, , +9