Related papers: Interatomic Potential for Silicon Defects and Diso…
We have extended our experimentally constrained molecular relaxation technique (P. Biswas {\it et al}, Phys. Rev. B {\bf 71} 54204 (2005)) to hydrogenated amorphous silicon: a 540-atom model with 7.4 % hydrogen and a 611-atom model with 22…
Preparing realistic atom-scale models of amorphous silicon (a-Si) is a decades-old condensed matter physics challenge. Herein, we combine the Activation Relaxation Technique nouveau (ARTn) to a Moment Tensor Potential (MTP) to generate…
Silicon is the undisputed cornerstone of modern technology, with applications ranging from micro- and opto-electronics to quantum technologies. Recently, the exploration of its allotropes has emerged as a pivotal frontier for engineering…
Amorphous silica ($a-SiO_2$) is a widely used inorganic material. Interestingly, the relationship between the local atomic structures of $a-SiO_2$ and their effects on ductility and fracture is seldom explored. Here, we combine large-scale…
Material characterization in nano-mechanical tests requires precise interatomic potentials for the computation of atomic energies and forces with near-quantum accuracy. For such purposes, we develop a robust neural-network interatomic…
We present new atomistic models of amorphous silicon (a-Si) and hydrogenated amorphous silicon (a-Si:H) surfaces. The a-Si model included 4096 atoms and was obtained using local orbital density functional theory. By analyzing a slab model…
By fitting to a database of ab-initio forces and energies, we can extract pair potentials for alloys, with a simple six-parameter analytic form including Friedel oscillations, which give a remarkably faithful account of many complex…
The current capacity of computers makes it possible to perform simulations of small systems with portable, explicit-solvent potentials achieving high degree of accuracy. However, simplified models must be employed to exploit the behaviour…
The present paper generalizes preceding papers of the author and opens a cycle of works concerning the general posing and solution in analytic form of the quantum-mechanical inverse scattering problem (for a given partial channel) in a…
Without our ability to model and manipulate the band structure of semiconducting materials, the modern digital computer would be impractically large, hot, and expensive. In the undergraduate QM curriculum, we studied the effect of spatially…
A soft ellipsoid contact potential model for a pair of biaxial ellipsoidal molecules is proposed which considers the configuration dependent energy anisotropy explicitly along with their geometrical aspects. We performed Molecular Dynamics…
In the past ten years, the ideas of supersymmetry have been profitably applied to many nonrelativistic quantum mechanical problems. In particular, there is now a much deeper understanding of why certain potentials are analytically solvable…
Extended defects such as dislocation networks and general grain boundaries are ubiquitous in metals, and accurately modeling these extensive defects is crucial for understanding their deformation mechanisms. Existing machine learning…
We study atomistically the fracture of single crystal silicon at atomically sharp notches with opening angles of 0 degrees (a crack), 70.53 degrees, 90 degrees and 125.3 degrees. Such notches occur in silicon that has been formed by etching…
We develop and analyze a framework for consistent QM/MM (quantum/classic) hybrid models of crystalline defects, which admits general atomistic interactions including traditional off-the-shell interatomic potentials as well as state of art…
This study proposes a simple and practical approach based on in-vitro measurements and in-silico simulation using the likelihood-free Bayesian inference with the finite element method simultaneously for stochastic calibration and…
We have measured the velocity of a running crack in brittle single crystal silicon as a function of energy flow to the crack tip. The experiments are designed to permit direct comparison with molecular dynamics simulations; therefore the…
We study the fatigue fracture of disordered materials by means of computer simulations of a discrete element model. We extend a two-dimensional fracture model to capture the microscopic mechanisms relevant for fatigue, and we simulate the…
A realistic two-center shell model for fusion is proposed, which is based on two spherical Woods-Saxon potentials and the potential separable expansion method. This model describes the single-particle motion in a fusing system. A technique…
Background: Elastic scattering is probably the main event in the interactions of nucleons with nuclei. Even if this process has been extensively studied in the last years, a consistent description, i.e. starting from microscopic two- and…