Related papers: Local structure of liquid carbon controls diamond …
To understand the crystal structure of n-diamond, a hydrogen-doped (H-doped) diamond model has been investigated using first principles calculations. In particular, hydrogen concentration dependent elastic constants and lattice parameters…
Heterogeneous nucleation is central to many familiar first-order phase transitions such as the freezing of water and the solidification of metals, and it can also play a crucial role in cosmology. We examine nucleation seeded by preexisting…
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…
Large scale Molecular Dynamics simulations of sixty-five systems with N=80000 Lennard-Jones particles at two different supercooled liquid state points reveals, that the supercooled states contain spatially heterogeneous distributed…
Nucleation is an activated process in which the system has to overcome a free energy barrier in order for a first-order phase transition between the metastable and the stable phases to take place. In the liquid-to-solid transition the…
Bulk 13C polarization can be strongly enhanced in diamond at room-temperature based on the optical pumping of nitrogen-vacancy color centers. This effect was confirmed by irradiating suitably aligned single-crystals at a ~50 mT field…
Among all the freezing transitions, that of water into ice is probably the most relevant to biology, physics, geology or atmospheric science. In this work we investigate homogeneous ice nucleation by means of computer simulations. We…
Crystal growth and crystal coalescence processes in supercooled systems strongly depend on the concentration of crystallization centers. We perform atomistic dynamics simulations of the crystallization process in the ultrathin metallic film…
Ultra-thin layers of liquids on a surface behave differently from bulk liquids due to liquid-surface interactions. Some examples are significant changes in diffusion properties and the temperature at which the liquid-solid phase transition…
We study the thermodynamics of continuous transformations between two canonical, cubic network phases of block copolymer melts: double-gyroid, an equilibrium morphology for many systems; and double-diamond, often thought to be a close…
Ramp compression experiments characterize high-pressure states of matter at temperatures well below those present in shock compression. However, because temperature is typically not directly measured during ramp compression, it is uncertain…
A simple model for the "diamond graphitization" type of phase transition is proposed, leading to a good agreement with the experimental data. The phase transition temperature dependence on the external pressure is found. A new phenomenon in…
To predict the radiative forcing of clouds it is necessary to know the rate with which ice homogeneously nucleates in supercooled water. Such rate is often measured in drops to avoid the presence of impurities. At large supercooling small…
Most ice in nature forms thanks to impurities which boost the exceedingly low nucleation rate of pure supercooled water. However, the microscopic details of ice nucleation on these substances remain largely unknown. Here, we have unraveled…
Supercooled liquids exhibit spatial heterogeneity in the dynamics of their fluctuating atomic arrangements. The length and time scales of the heterogeneous dynamics are central to the glass transition and influence nucleation and growth of…
In simulations of supercooled, high-density liquid silica we study a range of temperature T in which we find both crystal nucleation, as well as the characteristic dynamics of a glass forming liquid, including a breakdown of the…
Using molecular simulations, we shed light on the mechanism underlying crystal nucleation in metal alloys and unravel the interplay between crystal nucleation and glass transition, as the conditions of crystallization lie close to this…
The formation of molecular clouds out of HI gas is the first step toward star formation. Its metallicity dependence plays a key role to determine star formation through the cosmic history. Previous theoretical studies with detailed chemical…
Jump rates of muonium and hydrogen in diamond are calculated by quantum transition-state theory, based on the path-integral centroid formalism. This technique allows us to study the influence of vibrational mode quantization on the…
The nitrogen vacancy (NV) center in diamond is a sensitive probe of magnetic field and a promising qubit candidate for quantum information processing. The performance of many NV-based devices improves by aligning the NV(s) parallel to a…