Related papers: Molecular dynamics simulation for pressure-induced…
Mechanical amorphization, a widely observed phenomenon, has been utilized to synthesize novel phases by inducing disorder through external loading, thereby expanding the realm of glass-forming systems. Empirically, it has been plausible…
Soft x-rays were applied to induce graphitization of diamond through a non-thermal solid-to-solid phase transition. This process was observed within poly-crystalline diamond with a time-resolved experiment using ultrashort soft x-ray pulses…
Modification induced by 110 MeV Ni ion irradiated thin film samples of C60 on Si and quartz substrates were studied at various fluences. The pristine and irradiated samples were investigated using Raman spectroscopy, electrical conductivity…
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.…
We study the semi-metal/insulator quantum phase transition in three-dimensional Dirac semi-metals by solving a set of Schwinger-Dyson equations. We study the effect of an anisotropic fermion velocity on the critical coupling of the…
1. Introduction 2. Molecular dynamics simulation of amorphous carbon structures 3. Atomistic simulation of the bombardment process during the BEN phase of diamond CVD 4. Growth of amorphous silicon 5. One-dimensional hopping in disordered…
Transition metal complexes for photochemical applications often feature a high density of electron-vibrational states characterized by nonadiabatic and spin-orbit couplings. Overall, the dynamics after photoexcitation is shaped by rapid…
We extend the solid-state nudged elastic band method to handle a non-conserved order parameter - in particular, magnetization, that couples to volume and leads to many observed effects in magnetic systems. We apply this formalism to the…
We report a novel high pressure structural sequence for the functionally graded thermoelectric, narrow band gap semiconductor AgSbTe$_{2}$, using angle dispersive x-ray diffraction in a diamond anvil cell with synchrotron radiation at room…
We study the pressure-induced structural transformation of Ge$_{136}$ clathrate by ab initio molecular dynamics and metadynamics. The system under pressure first undergoes amorphization followed by an ultrafast recrystallization to the…
Diamond to graphite transformation is a complex kinetically driven process which has been studied under various conditions for its fundamental importance. We report the transformation of diamond embedded ceramic matrix composites during…
We present an accurate computational study of the electronic structure and lattice dynamics of solid molecular hydrogen at high pressure. The band-gap energies of the $C2/c$, $Pc$, and $P6_3/m$ structures at pressures of 250, 300, and 350…
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum…
We report a density-functional theory study of the structural and electronic properties of Cd2V2O7 under high-pressure conditions. The calculations have been performed by using first-principle calculations with the CRYSTAL program. The…
In the recent years graphitization of ion-beam induced amorphous layers became the basic tool for device fabrication in diamond. The etchable graphitic layers can be removed to form free-standing membranes into which the desired structures…
Jamming is an athermal transition between flowing and rigid states in amorphous systems such as granular matter, colloidal suspensions, complex fluids and cells. The jamming transition seems to display mixed aspects of a first-order…
We numerically study the jamming transition of frictionless polydisperse spheres in three dimensions. We use an efficient thermalisation algorithm for the equilibrium hard sphere fluid and generate amorphous jammed packings over a range of…
Nanocrystals can exist in multiply twinned structures like the icosahedron, or single crystalline structures like the cuboctahedron or Wulff-polyhedron. Structural transformation between these polymorphic structures can proceed through…
We show by means of molecular dynamics simulations that graphene is an excellent coating for diamond. The transformation of diamond to amorphous carbon while sliding under pressure can be prevented by having at least two graphene layers…
We propose an atomistic model for the pressure-induced isostructural phase transition of metal-doped silicon clathrates, Ba8Si46 and K8Si46, that has been observed at 14 GPa and 23 GPa, respectively. The model explains successfully the…