Related papers: Prediction of an alternative route to polymeric ca…
Carbon monoxide and nitrogen are among the potentially interesting high-energy density materials. However, in spite of the physical similarities of the molecules, they behave very differently at high pressures. Using density functional…
The work discusses specifics of phase transitions for metastable states of substances. The objects of condensed media physics are primarily equilibrium states of substances with metastable phases viewed as an exception, while the…
Under pressure, carbon monoxide (CO) transforms into a polymer that can be recovered to ambient conditions. While this transformation can occur without additional stimuli, experimental observations have shown that laser irradiation can…
Crystal structure prediction methods and first-principles calculations have been used to explore low-energy structures of carbon monoxide (CO). Contrary to the standard wisdom, the most stable structure of CO at ambient pressure was found…
Carbon at extreme conditions is the focus of intensive scientific inquiry due to its importance for applications in inertial confinement fusion experiments and for understanding the interior structure of carbon-rich exoplanets. The extreme…
The physicochemical behavior of elements and compounds is heavily altered by high pressure. The occurrence of pressure-induced reactions and phase transitions can be revealed by crystal structure prediction approaches. In this work, we…
We report the discovery of a new molecular phase of carbon dioxide at high-pressure and high-temperature. Using x-ray diffraction, we identify this phase as the theoretically predicted high-temperature Cmca phase [Bonev et al., Phys. Rev.…
In this work we describe the thermodynamics and mechanism of CO$_2$ polymorphic transitions under pressure from form I to form III combining standard molecular dynamics, well-tempered metadynamics and committor analysis. We find that the…
The pressure-induced transformation of diatomic nitrogen into non-molecular polymeric phases may produce potentially useful high-energy-density materials. We combine first-principles calculations with structure searching to predict a new…
Carbon monoxide (CO) and nitrous oxide (N2O) both undergo profound structural and chemical transformations when compressed. While their individual high-P/T phase diagrams have been mapped in considerable detail, comparatively little…
Nitrogen oxides are textbook class of molecular compounds, with extensive industrial applications. Nitrogen and oxygen are also among the most abundant elements in the universe. We explore the N-O system at 0 K and up to 500 GPa though ab…
We present a theoretical study of solid carbon dioxide up to 50GPa and 1500K using first-principles calculations. In this pressure-temperature range, interpretations of recent experiments have suggested the existence of CO2 phases which are…
The immense interest in carbon nanomaterials continues to stimulate intense research activities aimed to realize carbon nanowires, since linear chains of carbon atoms are expected to display novel and technologically relevant optical,…
In this paper, we propose a concept to utilise Carbon-dioxide for Steel-Making and would like to name it after the first author as OSRAM-CO$_2$-SM process. We found in our lab experiments that the carbon content in high-carbon ferro-chrome…
Solid O2 has been proposed as a possible reservoir for oxygen in dense clouds through freeze-out processes. The aim of this work is to characterize quantitatively the physical processes that are involved in the desorption kinetics of CO-O2…
Pressure-induced superconductivity and structural phase transitions in phosphorous (P) are studied by resistivity measurements under pressures up to 170 GPa and fully $ab-initio$ crystal structure and superconductivity calculations up to…
The primary purpose of this paper is to stimulate theoretical predictions of how to retain metastably hydrogenous materials made at high pressure P on release to ambient. Ultracondensed metallic hydrogen has been made at 140 GPa at finite…
Ab initio molecular dynamic method within the framework of density functional theory is applied to analyze the structural and electronic properties of crystalline molecular hydrogen at temperature 100\,K. Pressure, pair correlation function…
We combine modeling and measurements to investigate the dynamics of convective carbon dioxide (CO$_2$) dissolution in a pressure-volume-temperature cell, extending a recent study by Wen et al. (J. Fluid Mech., vol. 854, 2018, pp. 56--87) at…
Metallic hydrogen is expected to exhibit remarkable physics. Examples include high-temperature superconductivity and possible novel types of quantum fluids. These could have revolutionary practical applications. The pressures required to…