75 citations · 166 across the 5 of their papers we have counts for
5 papers
van der Waals forces stabilize low-energy polymorphism in B2O3: Implications for the crystallization anomaly
Guillaume Ferlat, Maria Hellgren, François-Xavier Coudert +3
The cohesive energies and structural properties of recently predicted, and never synthesized, BO polymorphs are investigated from first principles using density functional…
Navigating at Will on the Water Phase Diagram
Silvio Pipolo, Mathieu Salanne, Guillaume Ferlat +3
Despite the simplicity of its molecular unit, water is a challenging system because of its uniquely rich polymorphism and predicted but yet unconfirmed features. Introducing a nove…
Hidden polymorphs drive the vitrification in B2O3
Guillaume Ferlat, Ari Paavo Seitsonen, Michele Lazzeri +1
Understanding the conditions which favor crystallisation or vitrification of liquids has been a long-standing scientific problem. Another connected, and not yet well understood que…
Nature of Structural Transformations in the B2O3 Glass under High Pressure
V. V. Brazhkin, Y. Katayama, K. Trachenko +7
We report the results of the X-ray diffraction study of B2O3 glass in the pressure interval up to 10 GPa in the 300-700 K temperature range, the results of in-situ volumetric measu…
Two exchange-correlation functionals compared for first-principles liquid water
M. V. Fernandez-Serra, G. Ferlat, Emilio Artacho
The first-principles description of liquid water using ab initio molecular dynamics (AIMD) based on Density Functional theory (DFT) has recently been found to require long equilibr…