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Transmutation elements are the essential products in plasma facing materials tungsten, and have further effects on point defects evolution resulted by radiation. Here, transmutation elements Re and Ta atoms have been selected to assess the…
Ni-W based medium heavy alloys offer a promising pathway to bridge the density-strength gap between tungsten heavy alloys and ultrahigh-strength steels. In this study, the effects of W concentration on short-range order (SRO), deformation…
Accurately quantifying the transmutation rate of tungsten (W) under neutron irradiation is a necessary requirement in the assessment of its performance as an armour material in a fusion power plant. The usual approach of calculating average…
Tungsten (W) is considered a leading candidate for structural and functional materials in future fusion energy devices. The most attractive properties of tungsten for magnetic and inertial fusion energy reactors are its high melting point,…
Using an all-electron, first principles, Landau-type theory, we study the nature of short-range order and compositional phase stability in equiatomic refractory high entropy alloys, NbMoTa, NbMoTaW, and VNbMoTaW. We also investigate…
Alloying elements play an important role in the design of plasma facing materials with good comprehensive properties. Based on first-principles calculations, the stability of alloying element W and its interaction with vacancy defects in…
This paper studies short-range order (SRO) in the semiconductor alloy (GaN)$_{1-x}$(ZnO)$_x$. Monte Carlo simulations performed on a density functional theory (DFT)-based cluster expansion model show that the heterovalent alloys exhibit…
Short-range order (SRO) alters the mechanical properties of technologically relevant structural materials such as medium/high entropy alloys and austenitic stainless steels. In this study, we present a generalized spin cluster expansion…
An extensive set of first-principles density functional theory calculations have been performed to study the behaviour of He, C and N solutes in austenite, dilute Fe-Cr-Ni austenitic alloys and Ni in order to investigate their influence on…
We present a comprehensive set of first principles electronic structure calculations to study transition metal solutes and their interactions with point defects in austenite. Clear trends were observed across the series. Solute-defect…
We assess heat and mass transfer limitations in in situ studies of model catalysts with a first-principles based multiscale modeling approach that integrates a detailed description of the surface reaction chemistry and the macro-scale flow…
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…
For holographic memory applications, the photorefraction of well-known ferroelectric such as lithium niobate doped with different transition metals is very important. First principles study assumes special significance in this context, as…
An idealized high entropy oxide is characterized by perfect chemical disorder and perfect positional order. In this work, we investigate the extent to which short-range order (SRO) and local structural distortions impede that idealized…
First-order phase transitions (FOPTs) in cold neutron stars (NSs) have been extensively studied and have provided valuable insights into the behavior of the densest matter visible in our Universe, although a strong consensus has yet to…
We investigate the effect of short-range order (SRO) on the electronic structure in alloys from the theoretical point of view using density of states (DOS) data. In particular, the interaction between the atoms at different lattice sites is…
Impurity diffusion in Zr is potentially important for many applications of Zr alloys, and in particular for their use of nuclear reactor cladding. However, significant uncertainty presently exists about which elements are vacancy vs.…
Tungsten (W) is widely considered as the most promising plasma facing material (PFM), which will be used in nuclear fusion devices. Due to the transmutation reaction caused by the fusion neutron irradiation, transmutation elements (such as…
Due to their high strength and advantageous high-temperature properties, tungsten-based alloys are being considered as plasma-facing candidate materials in fusion devices. Under neutron irradiation, rhenium, which is produced by nuclear…
In this work, we present an atomistic first-principles framework for modeling the low-temperature electronic and transport properties of disordered two-dimensional (2D) materials with randomly distributed point defects (impurities). The…