Related papers: Interatomic potential for the compound-forming Li-…
Developing reliable interatomic potential models with quantified predictive accuracy is crucial for atomistic simulations. Commonly used potentials, such as those constructed through the embedded atom method (EAM), are derived from…
It is generally observed that electrical transport properties of simple liquid metal based alloys can be explained well in terms of Faber-Ziman theory, 2kF scattering model and finite mean free path approach. However, these approaches give…
Due to the compound forming tendency, some of the liquid metal alloys show anomalous behavior in their physical and chemical properties. Near the compound forming concentration, their electrical resistivity is beyond the metallic values and…
We propose a simple scheme to construct composition-dependent interatomic potentials for multicomponent systems that when superposed onto the potentials for the pure elements can reproduce not only the heat of mixing of the solid solution…
New interatomic potentials describing defects, plasticity and high temperature phase transitions for Ti are presented. Fitting the martensitic hcp-bcc phase transformation temperature requires an efficient and accurate method to determine…
Flowing liquid lithium is a promising fusion technology because it can provide a renewable Plasma-Facing Component (PFC) surface, modify recycling, support power exhaust, and potentially connect plasma-facing components with fuel recovery.…
Semi-empirical interatomic potentials have been developed for Al, alpha-Ti, and gamma-TiAl within the embedded atomic method (EAM) by fitting to a large database of experimental as well as ab-initio data. The ab-initio calculations were…
Interatomic potentials approximate the potential energy of atoms as a function of their coordinates. Their main application is the effective simulation of many-atom systems. Here, we review empirical interatomic potentials designed to…
The most critical limitation to the wide-scale use of classical molecular dynamics for alloy design is the availability of suitable interatomic potentials. In this work, we demonstrate a simple procedure to generate a library of accurate…
Ab initio quantum chemistry calculations are performed for the mixed alkali triatomic system. Global minima of the ground and first excited doublet states of the trimer are found and Born-Oppenheimer potential energy surfaces of the Li atom…
The behavior of hydrogen in iron and iron alloys is of interest in many fields of physics and materials science. To enable large-scale molecular dynamics simulations of systems with Fe-H interactions, we develop, based on density-functional…
Blend solid polymer electrolyte based on PEO, PVP complexed with lithium LiBOB were synthesized by solution cast technique and impact of LiBOB on the morphology, structure, and electrochemical properties is examined. The XRD and FESEM…
We investigate the structural and dynamical properties of binary aluminum-titanium liquid metallic alloys, as a function of temperature and composition. We make use of MD-simulations, using a transferable machine-learning potential…
Future fusion nuclear reactors will produce sustainable energy form the fusion of deuterium and tritium. In order to do so, the reactors will need to produce their own tritium through the neutron bombardment of lithium. Such reaction will…
We present a new interatomic potential for water captured in a charge-transfer embedded atom method (EAM) framework. The potential accounts for explicit, dynamical charge transfer in atoms as a function of the local chemical environment. As…
We demonstrate that the melting points and other thermodynamic quantities of the alkali metals can be calculated based on static crystalline properties. To do this we derive analytic interatomic potentials for the alkali metals fitted…
Recently, we developed a method to construct polynomial interatomic potentials from ab-initio calculations in order to accurately describe laser excited solids [PRL 124, 085501 (2020)]. However, ab-initio methods, and therefore analytical…
The dynamical properties of liquid lithium at several thermodynamic states near the triple point have been studied within the framework of the mode-coupling theory. We present a self-consistent scheme which, starting from the knowledge of…
Lithium-bismuth bimetallic cells are amongst the best explored liquid metal batteries. A simple and fast quasi-one-dimensional cell voltage model for such devices is presented. The equilibrium cell potential is obtained from a complex…
Titanium is the base material for a number of technologically important alloys for energy conversion and structural applications. Atomic-scale studies of Ti-based metals employing first-principles methods, such as density functional theory,…