Related papers: A modified W-W interatomic potential based on ab i…
Tungsten (W) is a material of choice for the divertor material due to its high melting temperature, thermal conductivity, and sputtering threshold. However, W has a very high brittle-to-ductile transition temperature and at fusion reactor…
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…
We report a molecular dynamics simulation of melting of tungsten (W) nanoparticles. The modified embedded atom method (MEAM) interatomic potentials are used to describe the interaction between tungsten atoms. The melting temperature of…
Nanostructured tungsten has been reported as a possible alternative plasma-facing material due to its potential ability to self-heal radiation-induced defects, a property that is attributed to its high density of grain boundaries (GB).…
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…
Tungsten is a promising candidate material for plasma-facing armour components in future fusion reactors. A key concern is irradiation-induced degradation of its normally excellent thermal transport properties. In this comprehensive study,…
Tungsten is used as plasma-facing wall in ITER where it is subjected to extreme operating conditions. In this work, we study the damage formation in [111] crystalline W by neutron bombardment in the temperature range of 300-900 K which is…
Materials used in commercial D-T fusion reactors will be exposed to irradiation and a mixture of helium and hydrogen plasma. Modeling the microstructural evolution of such materials requires the use of large-scale molecular dynamics…
We propose an efficient ab initio framework to compute the Gibbs energy of the transition state in vacancy-mediated diffusion including the relevant thermal excitations at density-functional-theory level. With the aid of a bespoke…
Tungsten (W) is the leading candidate material for plasma-facing components in fusion reactors, yet its upper operational temperature is limited by premature grain growth and recrystallization processes. Irradiation adds further…
The unique properties exhibited in immiscible metals, such as excellent strength, hardness, and radiation-damage tolerance, have stimulated the interest of many researchers. As a typical immiscible metal system, the Cu-W nano-multilayers…
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…
We provide a methodology for generating interatomic potentials for use in classical molecular dynamics simulations of atomistic phenomena occurring at energy scales ranging from lattice vibrations to crystal defects to high energy…
Computational modeling is usually applied to aid experimental exploration of advanced materials to better understand the fundamental plasticity mechanisms during mechanical testing. In this work, we perform Molecular dynamics (MD)…
Model interaction potentials for real materials are generally optimized with respect to only those experimental properties that are easily evaluated as mechanical averages (e.g., elastic constants (at T=0 K), static lattice energies and…
The process of deriving an interatomic potentials represents an attempt to integrate out the electronic degrees of freedom from the full quantum description of a condensed matter system. In practice it is the derivatives of the interatomic…
The characteristics of intrinsic defects are important for the understanding of self-diffusion processes, mechanical strength, brittleness, and plasticity of tungsten carbide, which present in the divertor of fusion reactors. Here, we use…
Density-functional theory forces, stresses and energies comprise a database from which the optimal parameters of a spline-based empirical potential combining Stillinger-Weber and modified embedded-atom forms are determined. Accuracy of the…
Thermal vibrations alter the external potential. Allen (Phys. Rev. B 18 (1978) 5217) proved that at finite temperatures the pseudopotential form factors are corrected by a Debye-Waller Factor (DWF). We generalize this result to the crystal…
In this paper, we investigate the electrical evolution of tungsten (W) and tungsten carbide (WC) Schottky contacts on 4H-SiC subjected to thermal treatments at different annealing temperatures from 475 to 700 {\deg} C. For each annealing…