Related papers: Atomistic modeling of amorphous silicon carbide: A…
We developed and validated an accurate inter-atomic potential for molecular dynamics simulation in cubic silicon carbide (3C-SiC) using a deep learning framework combined with smooth Ziegler-Biersack-Littmark (ZBL) screened nuclear…
Recent advances in selected CI, including the adaptive sampling configuration interaction (ASCI) algorithm and its heat bath extension, have made the ASCI approach competitive with the most accurate techniques available, and hence an…
We study theoretically the equilibrium structure, as well as the response under external load, of characteristic carbon-based materials. The materials considered include diamond, amorphous carbon (a-C), ``amorphous diamond'' and…
By using molecular dynamics simulation, formation mechanisms of amorphous carbon in particular sp${}^3$ rich structure was researched. The problem that reactive empirical bond order potential cannot represent amorphous carbon properly was…
Silicon carbide (SiC) is an important technological material, but its high-temperature phase diagram has remained unclear due to conflicting experimental results about congruent versus incongruent melting. Here, we employ large-scale…
Since the pioneering efforts of Duwez and coworkers in 1965, when a solid amorphous phase of Pd-Si ($a$-PdSi) was obtained in the vicinity of the eutectic concentration, much work has been done. However, some points related to the atomic…
Silicon carbide (SiC) polymorphs are widely employed as nuclear materials, mechanical components, and wide-bandgap semiconductors. The rapid advancement of SiC-based applications has been complemented by computational modeling studies,…
We use molecular dynamics computer simulations to study the equilibrium properties of the surface of amorphous silica. Two types of geometries are investigated: i) clusters with different diameters (13.5\AA, 19\AA, and 26.5\AA) and ii) a…
It is now well established that materials are stronger when their dimensions are reduced to submicron scale. However, what happens at dimensions such as a few tens of nanometers or lower remains largely unknown, with conflicting reports on…
Computational studies of chemical reactions in complex environments such as proteins, nanostructures, or on surfaces require accurate and efficient atomistic models applicable to the nanometer scale. In general, an accurate parametrization…
Rings comprising chemically bonded atoms are essential topological motifs for the structural ordering of network-forming materials. Quantification of such larger motifs beyond short-range pair correlation is essential for understanding the…
Materials with optimized band gap are needed in many specialized applications. In this work, we demonstrate that Hellmann-Feynman forces associated with the gap states can be used to find atomic coordinates with a desired electronic density…
Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much of our understanding of chemistry and materials science.…
Atomic cells made by anodically bonding silicon and borosilicate glasses are widely used in atomic devices. One inherent problem in these cells is that the silicon material blocks beams with wavelengths shorter than 1000 nm, which limits…
Configurationally disordered crystalline boron carbide, B$_{4}$C, is studied using first-principles calculations. We investigate both dilute and high concentrations of carbon-boron substitutional defects. For the latter purpose, we suggest…
We present here potential dependent mechanical properties of amorphous silicon studied through molecular dynamics (MD) at low temperature. On average, the localization of elementary plastic events and the co-ordination defect-sites appears…
We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of elastic properties for the diamond and graphitic structures…
In this paper, we review some recent work on amorphous materials using current "first principles" electronic structure/molecular dynamics techniques. The main theme of the paper is to emphasize new directions in the use of such ab initio…
Silicon carbide (SiC) emerges as a promising ceramic material for high-temperature structural applications, especially within the aerospace sector. The utilization of SiC-based ceramic matrix composites (CMCs) instead of superalloys in…
The atomic structure of amorphous materials is believed to be well described by the continuous random network model. We present an algorithm for the generation of large, high-quality continuous random networks. The algorithm is a variation…