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Ice nucleation is a process of great relevance in physics, chemistry, technology and environmental sciences, much theoretical and experimental efforts have been devoted to its understanding, but still it remains a topic of intense research.…
In 1897 Ostwald formulated his step rule for formation of the most stable crystal state for a system with crystal polymorphism. The rule describes the irreversible way a system converts to the crystal with lowest free energy. But in fact…
We numerically explore synthetic crystal diamond for realizing novel light sources in ranges which are up to now difficult to achieve with other materials, such as sub-10-fs pulse durations and challenging spectral ranges. We assess the…
Molecular dynamics simulations of ultrathin water film confined between atomically flat rigid diamond plates are described. Films with thickness of one and two molecular diameters are concerned and TIP4P model is used for water molecules.…
In this work, we evaluate by means of computer simulations the rate for ice homogeneous nucleation for several water models such as TIP4P, TIP4P/2005,TIP4P/ICE, and mW (following the same procedure as in Sanz et al. [J. Am. Chem. Soc.135,…
Surface termination and interfacial interactions are critical for advanced solid-state quantum applications. In this paper, we demonstrate that atomic layer deposition (ALD) can both provide valuable insight on the chemical environment of…
Diamond quantum thermometry exploits the optical and electrical spin properties of colour defect centres in diamonds and, acts as a quantum sensing method exhibiting ultrahigh precision and robustness. Compared to the existing luminescent…
The electrical resistance of detonation nano-diamond powders was measured from liquid nitrogen temperature to room temperature and in relative humidity environments from around 10% to 100%. After sample exposures of several hours at 100%…
Symmetry considerations are used in presenting a model of the electronic structure and the associated dynamics of the nitrogen-vacancy center in diamond. The model accounts for the occurrence of optically induced spin polarization, for the…
The pressure-volume relationship and the zone-center optical phonon frequency of cubic diamond at pressures up to 600 GPa have been calculated based on Density Functional Theory within the Local Density Approximation and the Generalized…
We report on a nuclear magnetic resonance (NMR) study of ultrananocrystalline diamond (UNCD) materials produced by detonation technique. Analysis of the 13C and 1H NMR spectra, spin-spin and spin-lattice relaxation times in purified UNCD…
The formation of clusters in supercooled liquids close to the glass transition temperature is described by rate equations in which the coefficients are determined on physical grounds rather than in terms of thermodynamic quantities such as…
Nano-diamonds remain an intriguing component of the dust in the few sources where they have been observed in emission. This work focusses on the nano-diamonds observed in circumstellar discs and is an attempt to derive critical information…
Nitrogen-vacancy (NV) center in diamond is an ideal candidate for quantum sensors because of its excellent optical and coherence property. However, previous studies are usually conducted at low or room temperature. The lack of full…
The blue-green phosphorescence/thermoluminescence is most commonly observed in diamonds following excitation at or above the indirect band gap and has been explained by a substitutional nitrogen-boron donor-acceptor pair recombination…
Classical theories of crystal nucleation and growth from the liquid assume activated processes that are interface limited, with the atoms individually joining the growing interface by jumps that occur at a rate that is determined by the…
The bare and hydrogen-covered diamond (100) surfaces were investigated through pseudopotential density-functional calculations within the local-density approximation. Different coverages, ranging from one to two, were considered. These…
Dynamic nuclear polarization (DNP) of molecules in a solution at room temperature has potential to revolutionize nuclear magnetic resonance spectroscopy and imaging. The prevalent methods for achieving DNP in solutions are typically most…
Mechanically induced degradation of diamond, as occurs during polishing, is studied using total--energy pseudopotential calculations. The strong asymmetry in the rate of polishing between different directions on the diamond (110) surface is…
Statistical mechanics underlies our understanding of macroscopic quantum systems. It is based on the assumption that out-of-equilibrium systems rapidly approach their equilibrium states, forgetting any information about their microscopic…