Related papers: Atomistic Models of Amorphous Metal-Organic Framew…
Many disordered crystalline materials show chemical short range order and relaxation of neighboring atoms. Local structural information can be obtained by analyzing the atomic pair distribution function (PDF). The viability of reverse Monte…
We introduce a powerful Monte Carlo (MC) algorithm for the atomistic simulation of bulk models of oligo- and poly-thiophenes by redesigning MC moves originally developed for considerably simpler polymer structures and architectures, such as…
We propose a simple and versatile model to understand the deviations from the well-known Kolmogorov-Johnson-Mehl-Avrami kinetics theory found in metal recrystallization and amorphous semiconductor crystallization. We analyze the kinetics of…
Molecular dynamics (MD) simulations enable the description of ma- terial properties and processes with atomistic detail by numerically solv- ing the time evolution of every atom in the system. We introduce Poly- merModeler, a…
We study amorphous systems with completely random sites and find that, through constructing and exploring a concrete model Hamiltonian, such a system can host an exotic phase of topological amorphous metal in three dimensions. In contrast…
A novel approach to predict the atomic densities of amorphous materials is explored on the basis of Car-Parrinello molecular dynamics (CPMD) in density functional theory. Despite that determination of the atomic density of matter is crucial…
In a recent class of phase field crystal (PFC) models, the density order parameter is coupled to powers of its mean field. This effectively introduces a phenomenology of higher-order direct correlation functions acting on long wavelengths,…
Molecular dynamics simulations using semi-empirical potentials are examined for three liquids to check the reliability of reverse Monte Carlo (RMC) simulations to reproduce atomic configurations when only total pair correlation functions…
Ab initio quantum Monte Carlo (QMC) is a state-of-the-art numerical approach for evaluating accurate expectation values of many-body wavefunctions. However, one of the major drawbacks that still hinders widespread QMC applications is the…
The anisotropic phase-field crystal model recently proposed and used by Prieler et al. [J. Phys.: Condens. Matter 21, 464110 (2009)] is derived from microscopic density functional theory for anisotropic particles with fixed orientation.…
We study propagating mode-I fracture in two dimensional amorphous materials using atomistic simulations. We used the continuous random network (CRN) model of an amorphous material, creating samples using a two dimensional analogue of the…
The dependence of the nuclear level density on intrinsic deformation is an important input to dynamical nuclear processes such as fission. Auxiliary-field Monte Carlo (AFMC) method is a powerful method for computing nuclear level densities.…
The phase-field-crystal (PFC) modeling paradigm is rapidly emerging as the model of choice when investigating materials phenomena with atomistic scale effects over diffusive time scales. Recent variants of the PFC model, so-called…
Quasi-continuous structural transformation from the crystalline to amorphous state takes place in graphite during ball-milling. The quantitative characteristics of a short- and a medium-range orders in carbon nanomaterials structure are…
The phase diagram of prolate and oblate particles in the restricted orientations approximation (Zwanzig model) is calculated. Transitions to different inhomogeneous phases (smectic, columnar, oriented, or plastic solid) are studied through…
Atomistic modelling of magnetic materials provides unprecedented detail about the underlying physical processes that govern their macroscopic properties, and allows the simulation of complex effects such as surface anisotropy, ultrafast…
Fermionic cold atoms in optical traps provide viable quantum simulators of correlation effects in electronic systems. For dressed Rydberg atoms in two-dimensional traps with out-of-plane dipole moments, a realistic model of the pairwise…
Raman spectroscopy is a powerful and nondestructive method that is widely used to study the vibrational properties of solids or molecules. Simulations of finite-temperature Raman spectra rely on obtaining polarizabilities along molecular…
Metal organic frameworks are porous materials composed of metal ions or clusters coordinated by organic molecules. As a response to applied uniaxial pressure, molecules of straight shape in the framework start to buckle. Under sufficiently…
Aeronautics research has continually sought to achieve the adaptability and morphing performance of avian wings, but in practice, wings of all scales continue to use the same hinged control-surface embodiment. Recent research into compliant…