893 citations · 2.8k across the 29 of their papers we have counts for
31 papers
Kinetic pathways of coesite densification from metadynamics
David Vrba, Roman Martoňák
We study compression of coesite to pressures above 35 GPa, substantially beyond the equilibrium transition pressure to octahedral phases (8 GPa to stishovite). Experiments at room…
Ge type-II clathrate as precursor for the synthesis of metastable germanium polymorphs: a computational study
Daniele Selli, Igor A. Baburin, Roman Martoňák +1
The response to compression of the clathrate type-II structure Ge(cF136) is investigated by means of \textit{ab initio} small-cell metadynamics at different temperatures and pressu…
Pressure-induced structural transformation of clathrate Ge via an ultrafast recrystallization of an amorphous intermediate
Marián Ryník, Stefano Leoni, Roman Martoňák
We study the pressure-induced structural transformation of Ge clathrate by ab initio molecular dynamics and metadynamics. The system under pressure first undergoes amorphiz…
Nucleating a Different Coordination in a Crystal under Pressure: A Study of the B1-B2 Transition in NaCl by Metadynamics
Matej Badin, Roman Martoňák
Here we propose an NPT metadynamics simulation scheme for pressure-induced structural phase transitions, using coordination number and volume as collective variables, and apply it…
High-Pressure Structural Evolution of Disordered Polymeric CS
Jinwey Yan, Ondrej Tóth, Wan Xu +8
Carbon disulfide, CS, is an archetypal double-bonded molecular system belonging to the rich class of group IV-group VI, AB compounds. It is widely and since long time belie…
Molecular and polymeric amorphous forms in dense SO
Huichao Zhang, Ondrej Tóth, Xiao-Di Liu +7
We report here a study of reversible pressure-induced structural transformation between two amorphous forms of SO: molecular at pressures below 26 GPa and polymeric above this…