Publication: Lithium hydroxide phase transition under high pressure: an ab initio molecular dynamics study
Lithium hydroxide phase transition under high pressure: an ab initio molecular dynamics study
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Pagliai, M., Iannuzzi, M., Cardini, G., Parrinello, M., & Schettino, V. (2006). Lithium hydroxide phase transition under high pressure: an ab initio molecular dynamics study. ChemPhysChem, 7(1), 141–147. https://doi.org/10.1002/cphc.200500272
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The high-pressure phase transition in the deuterated lithium hydroxide crystalline state has been studied by Car-Parrinello molecular dynamics simulations, in the constant pressure, constant-temperature ensemble. The recently developed metadynamics approach has been applied to encourage the system to transform into different phases in an affordable simulation time. A previously not completely characterized high-pressure phase has been obtained. The structural and spectroscopic properties have been studied and compared with the neutron
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- Pagliai, M
- Cardini, G
- Parrinello, M
- Schettino, V
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Pagliai, M., Iannuzzi, M., Cardini, G., Parrinello, M., & Schettino, V. (2006). Lithium hydroxide phase transition under high pressure: an ab initio molecular dynamics study. ChemPhysChem, 7(1), 141–147. https://doi.org/10.1002/cphc.200500272
