相关论文: Transmutation elements Re/Ta effect on vacancy for…
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…
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…
Understanding how properties of materials change due to nuclear transmutations is a major challenge for the design of structural components for a fusion power plant. In this study, by combining a first-principles matrix Hamiltonian approach…
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…
Multi-principal element alloys (MPEAs) continue to garner interest as structural and plasma-facing materials due to their structure stability and increased resistance to radiation damage. Despite sensitivity of mechanical behavior to…
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…
Predicting diffusion in chemically complex alloys remains challenging due to the strong dependence of migration barriers on local atomic environments. Here, we develop a first-principles-informed framework that directly learns…
The accumulation and growth of vacancy clusters under irradiation is a pivotal degradation mode for structural materials in extreme environments. Even tungsten undergoes rapid defect coarsening compromising its integrity. Here we show a…
We performed molecular dynamics simulations of coalescence of two vacancies in a tungsten (W) crystal to elucidate the effect of temperature and hydrogen atoms. Simulations were performed for two types of vacancy structures, $\mathrm{V}_9 +…
Substitutional tungsten doping of VO$_{\text{2}}$ thin films and its effect on the metal-to-insulator transition are investigated by means of X-ray diffraction, Cs-corrected scanning transmission electron microscope (STEM) and ab-initio…
In some topological insulators, such as graphene and WTe$_2$, band inversion originates from chemical bonding and space group symmetry, in contrast to materials such as Bi$_2$Se$_3$, where the band inversion derives from relativistic…
Atomic-scale calculations indicate that both stress effects and chemical binding contribute to the redistribution of solute in the presence of vacancy clusters in magnesium alloys. As the size of the vacancy cluster increases, chemical…
W and W-based high-entropy alloys (HEAs) are promising candidates for plasma-facing materials in fusion reactors. While irradiation studies on W have revealed a tendency for helium (He) bubble formation and radiation-induced defects,…
One of the challenges in fusion reactors is the discovery of plasma facing materials capable of withstanding extreme conditions, such as radiation damage and high heat flux. Development of fusion materials can be a daunting task since vast…
The rare-earths are known to have intriguing changes of the valence, depending on chemical surrounding or geometry. Here we make predictions from theory that combines density functional theory with atomic multiplet-theory, on the transition…
The formation pathways for gravitational-wave merger sources are predicted to include common envelope (CE) evolution. Observations of high-mass post-common envelope binaries suggest that energy transfer to the envelope during the CE phase…
With the first principles calculations of H and He induced energetics change we demonstrate that in W the accumulation of H (up to 9) and He (up to 4) in a single vacancy (V) surprisingly reduce the formation energy of first and second…
We have computed the variation of the vacancy formation energy with pressure for Ta. Total energy calculations were performed for 16 and 54 atom supercells using a mixed basis pseudopotential method which uses pseudo-atomic orbitals and low…
The resonance energy and the transition rate of atoms, molecules and solids were understood as their intrinsic properties in classical electromagnetism. With the development of quantum electrodynamics, it is realized that these quantities…
Composition, atomic structure, and electronic properties of TM$_x$Mg$_y$O$_z$ clusters (TM = Cr, Ni, Fe, Co, $x+y \leq 3$) at realistic temperature $T$ and partial oxygen pressure $p_{\textrm{O}_2}$ conditions are explored using the {\em ab…