Related papers: Atomistic modeling of amorphous silicon carbide: A…
Amorphous materials exhibit unique properties that make them suitable for various applications in science and technology, ranging from optical and electronic devices and solid-state batteries to protective coatings. However, data-driven…
Bulk amorphous materials have been studied extensively and are widely used, yet their atomic arrangement remains an open issue. Although they are generally believed to be Zachariasen continuous random networks, recent experimental evidence…
The structure of the CiCs complex in silicon has long been the subject of debate. Numerous theoretical and experimental studies have attempted to shed light on the properties of these defects that are at the origin of the light emitting…
At low temperatures, dynamics in amorphous silicon occurs through a sequence of discrete activated events that locally reorganize the topological network. Using the activation-relaxation technique, a data base containing over 8000 such…
Data based materials science is the new promise to accelerate materials design. Especially in computational materials science, data generation can easily be automatized. Usually, the focus is on processing and evaluating the data to derive…
Imaging individual conformational instances of generic, inhomogeneous, transient or intrinsically disordered protein systems at the single molecule level in situ is one of the notable challenges in structural biology. Present techniques…
Disordered forms of carbon are an important class of materials for applications such as thermal management. However, a comprehensive theoretical understanding of the structural dependence of thermal transport and the underlying microscopic…
Amorphous solid-state electrolytes (SSEs) offer unique advantages for next-generation batteries, but their rational design is hindered by an unclear structure-property relationship. This study establishes universal design principles through…
Silicon carbide (SiC) divacancies are attractive candidates for spin defect qubits possessing long coherence times and optical addressability. The high activation barriers associated with SiC defect formation and motion pose challenges for…
The atomic-level structure of bulk metallic glasses is a key determinant of their properties. An accurate representation of amorphous systems in computational studies has traditionally required large supercells that are unfortunately…
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…
Amorphous calcium carbonate (ACC) is an important precursor for biomineralisation in marine organisms. Among the key outstanding problems regarding ACC are how best to understand its structure and how to rationalise its metastability as an…
Advancements in modern semiconductor devices increasingly depend on the utilization of amorphous materials and the reduction of material thickness, pushing the boundaries of their physical capabilities. The mechanical properties of these…
This work proposes a new efficient approach for calculating the bending stiffness of two-dimensional materials using simple atomistic tests on small periodic unit cells. The tests are designed such that bending deformations are dominating…
Silicon carbide is widely used in electronics, ceramics, and renewable energy due to its exceptional hardness and resistance. In this study, we investigate the effects of hydrostatic and uniaxial pressure (both compressive and tensile) on…
Silicon carbide (SiC) has long been a subject of study for its application in harsh environments. Existing empirical interatomic potentials for 3C-SiC show significant discrepancies in predicting the properties that are crucial in…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
Despite their rich information content, electronic structure data amassed at high volumes in $ab$ $initio$ molecular dynamics simulations are generally under-utilized. We introduce a transferable high-fidelity neural network representation…
In the upcoming process to overcome the limitations of the standard von Neumann architecture, synaptic electronics is gaining a primary role for the development of in-memory computing. In this field, Ge-based compounds have been proposed as…
We present a study of mechanical, electronic and magnetic properties of two dimensional (2D), monolayer of silicon carbide (SiC) in honeycomb structure and its quasi 1D armchair nanoribbons using first-principles plane wave method. In order…