Related papers: Formation and Classification of Amorphous Carbon b…
We introduce a torsional force field for sp$^2$ carbon to augment an in-plane atomistic potential of a previous work (Kalosakas et al, J. Appl. Phys. {\bf 113}, 134307 (2013)) so that it is applicable to out-of-plane deformations of…
Amorphous and amorphous porous palladium are key materials for catalysis, hydrogen storage, and functional applications, but their complex structures present computational challenges. This study employs a deep neural network trained on…
Formation of clusters of interlayer interstitial carbon atoms in graphite is studied by means of molecular dynamics simulation. It is shown that the deformation potential is attractive for interstitials located in one interlayer region and…
High-$\kappa$ metal oxides are a class of materials playing an increasingly important role in modern device physics and technology. Here we report theoretical investigations of the properties of structural and lattice dielectric constants…
First-principles based modeling on phonon dynamics and transport using density functional theory and Boltzmann transport equation has proven powerful in predicting thermal conductivity of crystalline materials, but it remains unfeasible for…
Amorphous silicon (a-Si) models are analyzed for structural, electronic and vibrational characteristics. Several models of various sizes have been computationally fabricated for this analysis. It is shown that a recently developed…
Numerical studies of lattice-gas models are well suited to describe multi-adsorbate systems. One example is the underpotential deposition of Cu on Au(111) in the presence of sulfuric acid. Preliminary results from dynamic Monte Carlo…
We present a comparative ab initio computational study of sodium and lithium storage in amorphous (glassy) carbon (a-C) vs. graphite. Amorphous structures are obtained by fitting stochastically generated structures to a reference radial…
We use computer simulations to study the microscopic dynamics of an athermal assembly of soft particles near the fluid-to-solid, jamming transition. Borrowing tools developed to study dynamic heterogeneity near glass transitions, we…
We present a coupled atomistic-continuum method for the modeling of defects and interface dynamics of crystalline materials. The method uses atomistic models such as molecular dynamics near defects and interfaces, and continuum models away…
Using molecular dynamics (MD) simulation, we investigate the mechanical response of silicon to high dose ion-irradiation. We employ a realistic and efficient model to directly simulate ion beam induced amorphization. Structural properties…
The yield stress is a defining feature of amorphous materials which is difficult to analyze theoretically, because it stems from the strongly non-linear response of an arrested solid to an applied deformation. Mode-coupling theory predicts…
Amorphous materials driven away from equilibrium display a diverse repertoire of complex, history-dependent behaviors. One striking feature is a failure to return to equilibrium after an abrupt change in otherwise static external…
Intense femtosecond x-ray pulses produced by an x-ray free-electron laser can trigger irreversible structural transitions in crystalline solids. For instance, irradiation of diamond can lead to graphitization and, at higher deposited doses,…
Using molecular dynamics simulations we study the thermodynamic behavior of a single-component covalent material described by the recently proposed Environment-Dependent Interatomic Potential (EDIP). The parameterization of EDIP for silicon…
By suitably adapting a recent approach [A. Laio and M. Parrinello, PNAS, 99, 12562 (2002)] we develop a powerful molecular dynamics method for the study of pressure-induced structural transformations. We use the edges of the simulation cell…
The accumulation and circulation of carbon-hydrogen dictate the chemical evolution of ice giant planets. Species separation and diamond precipitation have been reported in carbon-hydrogen systems, verified by static and shock-compression…
We calculate statistical properties of amorphous polymer chains between crystalline lamellae by self-consistent field model simulations. In our model, an amorphous subchain is modelled as a polymer chain of which ends are grafted onto the…
Atomic scale simulations at finite temperature are an ideal approach to study the thermodynamic properties of magnetic transition metals. However, the development of interatomic potentials explicitly taking into account magnetic variables…
Brittle failure is ubiquitous in amorphous materials that are sufficiently cooled below their glass transition temperature, $T_g$. This catastrophic failure mode is limiting for amorphous materials in many applications, and many fundamental…