Related papers: Efficient sampling method for multi-component ZrCu…
We study supercooled dynamics in quantum hard-sphere liquid using quantum mode-coupling formulation. In the moderate quantum regime, classical cage effects lead to slower dynamics compared to strongly quantum regime, where tunneling…
We use an auxiliary-field Monte Carlo (AFMC) method to calculate thermodynamic properties (spin susceptibility and heat capacity) of ultra-small metallic grains in the presence of pairing correlations. This method allows us to study the…
We combine machine learning (ML) with Monte Carlo (MC) simulations to study the crystal nucleation process. Using ML, we evaluate the canonical partition function of the system over the range of densities and temperatures spanned during…
Molecular dynamics simulations are typically constrained to have a fixed number of particles, which limits our capability to simulate chemical and physical processes where the composition of the system changes during the simulation time.…
The Monte Carlo carbyne model is modified to investigate the glass transition of the semi-flexible entangled polymer chains. The stochastic bombardment between monomers are monitored by Metropolis algorithm with help of the consideration of…
We propose and demonstrate numerically a fast classical annealing scheme for the Sherrington-Kirkpatrick (SK) spin glass model, employing the Suzuki-Kubo meanfield Ising dynamics (supplemented by a modified Thouless-Anderson-Palmer reaction…
We develop an algorithm suitable for parallel molecular dynamics simulations in $d$ spatial dimensions and describe its implementation in C++. All routines work in arbitrary $d$; the maximum simulated $d$ is limited only by available…
We report on and characterize, via molecular dynamics (MD) studies, the evolution of the structure of Cu50Zr50 and Cu64Zr36 metallic glasses (MGs) as temperature is varied. Interestingly, a percolating icosahedral network appears in the…
We study numerically a monodisperse model of interacting classical particles predicted to exhibit a static liquid-glass transition. Using a dynamical Monte Carlo method we show that the model does not freeze into a glassy phase at low…
We performed parallel measurements of the high-frequency shear modulus $G$ and relative volume $\Delta V/V$ for high-entropy Ti$_{20}$Zr$_{20}$Hf$_{20}$Be$_{20}$Cu$_{20}$ and Ti$_{20}$Zr$_{20}$Hf$_{20}$Be$_{20}$Ni$_{20}$ glasses upon…
We present Molecular Dynamics simulations of the thermal glass transition in a dense model polymer liquid. We performed a comparative study of both constant volume and constant pressure cooling of the polymer melt. Great emphasis was laid…
A novel sensoric technique for the dynamical in situ investigation of a hybridization bio assay is presented, which utilizes a metal bead labeling method. Therein, hybridization results in an increased metal coverage on parts of a…
The non-equilibrium atom-by-atom growth of Cu-rich Cu-Zr thin films has been investigated by a combination of magnetron sputter deposition and molecular dynamics simulations. We focus on the role of Zr in the transition from large solid…
We examine the feasibility of a simple description of Mn ions in III-V diluted magnetic semiconductors (DMSs) in terms of two species (components), motivated by the expectation that the Mn-hole exchange couplings are widely distributed,…
Relaxation dynamics, as a key to understand glass formation and glassy properties, remains an elusive and challenging issue in condensed matter physics. In this work, in situ high-pressure synchrotron high-energy x-ray photon correlation…
Metallic glasses have so far attracted considerable attention for their applications as bulk materials. However, new physics and applications often emerge by dimensional reduction from three dimension (3D) to two dimension (2D). Here, we…
In molecular dynamics (MD), systems are molecules made up of atoms, and the aim is to determine their evolution over time. MD is based on a numerical resolution algorithm, whose role is to apply the forces generated by the various…
A simplified nonlinear memory function is proposed in the ideal time-convolutionless mode-coupling theory equation to study the dynamics of glass-forming liquids. The numerical solutions are then compared with the simulation results…
Solid State Nuclear Magnetic Resonance (NMR) experiments allow characterizing the local structure and dynamics of oxide glasses and melts. Thanks to the development of new experiments, it now becomes possible to evidence not only the…
Glass-like materials are nonequilibrium systems where the relaxation time may exceed reasonable time scales of observations. In the present paper a dynamic percolation model is introduced in order to explain the principal properties of…