相关论文: Hafnium binary alloys from experiments and first p…
Phase transformations in metallic grain boundaries (GBs) present significant fundamental interest in the context of thermodynamics of low-dimensional physical systems. We report on atomistic computer simulations of the Cu-Ag system that…
Metallic glasses are excellent candidates for biomedical implant applications due to their inherent strength and corrosion resistance. Use of metallic glasses in structural applications is limited, however, because bulk dimensions are…
The theoretical exploration of the phase diagrams of binary hydrides under pressure using \emph{ab initio} crystal structure prediction techniques coupled with first-principles calculations has led to the \emph{in silico} discovery of…
The vastness of the space of possible multicomponent metal alloys is hoped to provide improved structural materials but also challenges traditional, low-throughput materials design efforts. Computational screening could narrow this search…
New superheavy nuclei are often identified through their characteristic $\alpha$-decay energies, which requires accurate calculations of $Q_{\alpha}$ values. While many $Q_{\alpha}$ predictions are available, little is known about their…
The elastic and magnetic properties, thermodynamical stability, deviation from stoichiometry and order/disorder transformations of phases that are relevant to Be alloys were investigated using density functional theory simulations coupled…
The first ever search for $2\varepsilon$ and $\varepsilon\beta^+$ decay of $^{174}$Hf was realized using a high-pure sample of hafnium (with mass 179.8 g) and the ultra low-background HPGe-detector system located 225 m underground. After 75…
Hydrogen-rich hydrides attract great attention due to recent theoretical (1) and then experimental discovery of record high-temperature superconductivity in H3S (Tc = 203 K at 155 GPa (2)). Here we search for stable uranium hydrides at…
The evaluation of phase stabilities of unstable elemental phases is a long-standing problem in the computational assessment of phase diagrams. Here we tackle this problem by explicitly calculating phase diagrams of intermetallic systems…
Half-Heusler (HH) phases have garnered much attention as thermally stable and non-toxic thermoelectric materials for power conversion. The most studied alloys to date utilize Hf, Zr, and Ti as the base components. These alloys can achieve a…
The fermionic Hubbard model (FHM)[1], despite its simple form, captures essential features of strongly correlated electron physics. Ultracold fermions in optical lattices[2, 3] provide a clean and well-controlled platform for simulating…
We assess the capability of recently developed foundational atomistic models (FAMs) to simulate iron alloys under the extreme pressures and temperatures of Earth's core. Static equations of state of hexagonal close-packed (hcp) and…
We report on preliminary results from a systematic study of the hyperfine (HF) structure of antiprotonic helium. This precise measurement which was commenced in 2006, has now been completed. Our initial analysis shows no apparent density or…
White dwarfs that accrete the debris of tidally disrupted asteroids provide the opportunity to measure the bulk composition of the building blocks, or fragments, of exoplanets. This technique has established a diversity in compositions…
We present materials informatics approach to search for superconducting hydrogen compounds, which is based on a genetic algorithm and a genetic programming. This method consists of four stages: (i) search for stable crystal structures of…
High-throughput computational screening has emerged as a critical component of materials discovery. Direct density functional theory (DFT) simulation of inorganic materials and molecular transition metal complexes is often used to describe…
Nelson et al. [Phys. Rev. B 95, 054118 (2017)] recently have reported first-principles calculations on the behaviour of group-II difluorides (BeF$_{2}$, MgF$_{2}$, and CaF$_{2}$) under high-pressure and low- and high-temperature conditions.…
We carried out a spectroscopic investigation of single lined white dwarfs (WDs) in double degenerate (DD) systems and discuss their binary evolution. Simulated spectra of the Halpha region are used to derive upper limits on the temperature…
Magnesium (Mg) alloys have shown great prospects as both structural and biomedical materials, while poor corrosion resistance limits their further application. In this work, to avoid the time-consuming and laborious experiment trial, a…
A few rare halo giants in the range [Fe/H] $\simeq -2.9\pm0.3$ exhibit {\it r}-process element abundances that vary as a group by factors up to [$r$/Fe] $\sim80$, relative to those of the iron peak and below. Yet, the astrophysical…