Incompleteness of Atomic Structure Representations
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Portland cement has been in use by human civilization for over a century. Yet, we do not fully understand its hydration reaction mechanisms due to the complexity of the system and its continued reaction over time making it hard to study it experimentally. ...
Iron is a material of fundamental importance in the industrial and economic processes of our society as it is the major constituent of steels. With advances in computational science, much progress has been made in the understanding of the microscopic mecha ...
Recent first-principles molecular dynamics simulations (FPMD) results on two chalcogenide glasses (glassy GeS4 and GeSe4) are revisited by accounting explicitly for van der Waals (vdW) dispersion forces. This effort is motivated by the observation that suc ...
Since more than twenty years it is known that deposition of Ag onto Si(111)–(7×7) leads under certain conditions to the formation of so-called “ring-like” clusters, that are particularly stable among small clusters. In order to resolve their still unknown ...
Aset of structural properties of liquid GeSe2 are calculated by using first-principles molecular dynamics and including, for the first time, van derWaals dispersion forces. None of the numerous atomic-scale simulations performed in the past on this prototy ...
We applied density functional theory based on ultrasoft pseudopotentials to study the structural properties of Ir-4 clusters both in the gas phase and adsorbed on a MgO(100) surface. To resolve the discrepancy between experimental data which suggest a tetr ...
The microscopic origin of the intermediate phase in two prototypical covalently bonded A(x)B(1-x) network glass forming systems, where A=Ge or Si, B=Se, and 0
The first-principle understanding of the processes in the Scrape-Off-Layer (SOL) of a tokamak is crucial for the developement of a thermonuclear re- actor. Since the plasma temperature in the SOL is rather low, the plasma is typically not fully ionized, an ...
The amorphous structure of the phase change material Ge2Sb2Te5 (GST) has been the object of controversial structural models. By employing first-principles molecular dynamics within density functional theory, we are able to obtain quantitative agreement wit ...
An average-atom (A-atom) embedded-atom-method potential for random multicomponent alloys at any composition is derived analytically and validated by comparing A-atom and true random alloys bulk and defect properties, in model Fe-Ni-Cr systems. The A-atom c ...