相关论文: The Taming of Plutonium: Pu Metallurgy and the Man…

Neutron and x-ray diffraction techniques have been used to study the competing long and short-range polar order in the relaxor ferroelectric Pb(Mg$_{1/3}$Nb$_{2/3}$)O$_{3}$ (PMN) under a [111] applied electric field. Despite reports of a…

A 510 day long-term measurement of a 45.3 g platinum foil acting as the sample and high voltage contact in an ultra-low-background high purity germanium detector was performed at Laboratori Nazionali del Gran Sasso (Italy). The data was…

We apply the pseudopotential density functional perturbation theory approach along with the quasiharmonic approximation to calculate the thermal expansion of tungsten and two important metallic alloys, NiAl and PdTi. We derive the theory…

The preponderance of matter over antimatter in the early universe, the dynamics of the supernovae that produced the heavy elements necessary for life, and whether protons eventually decay -- these mysteries at the forefront of particle…

Superconductivity in the recently proposed ground-state structures of atomic metallic hydrogen is investigated over the pressure range 500 GPa to 3.5 TPa. Near molecular dissociation, the electron--phonon coupling $\lambda$ and renormalized…

Polynomial machine learning potentials (MLPs) based on polynomial rotational invariants have been systematically developed for various systems and applied to efficiently predict crystal structures. In this study, we propose a robust…

Quantifying the level of atomic disorder within materials is critical to understanding how evolving local structural environments dictate performance and durability. Here, we leverage graph neural networks to define a physically…

The preponderance of matter over antimatter in the early universe, the dynamics of the supernovae that produced the heavy elements necessary for life, and whether protons eventually decay -- these mysteries at the forefront of particle…

This chapter starts with a summary of the atomistic processes that occur during epitaxy. We then introduce density functional theory (DFT) and describe its implementation into state-of-the-art computations of complex processes in condensed…

Observing solute hydrogen (H) in matter is a formidable challenge, yet, enabling quantitative imaging of H at the atomic-scale is critical to understand its deleterious influence on the mechanical strength of many metallic alloys that has…

This work expands recent investigations in the field of spin-polarized tritium (T$\downarrow$) clusters . We report the results for the ground state energy and structural properties of large T$\downarrow$ cl usters consisting of up to 320…

By LDA+U method with spin-orbit coupling (LDA+U+SO) the magnetic state and electronic structure have been investigated for plutonium in \delta and \alpha phases and for Pu compounds: PuN, PuCoGa5, PuRh2, PuSi2, PuTe, and PuSb. For metallic…

Recently, superhydrides have been computationally identified and subsequently synthesized with a variety of metals at very high pressures. In this work, we evaluate the possibility of synthesizing superhydrides by uniquely combining…

The acceleration of lithium tube segments with the length one centimeter, diameter sixteen microns wall thickness one nanometer is considered. These segments are electrically charged by proton beams produced by an electron beam source.…

Quasicrystals have intrigued and stimulated research in a large number of disciplines. Mathematicians, physicists, chemists, metallurgists and materials scientists have found in them a fertile ground for new insights and discoveries. In the…

The design and synthesis of targeted functional materials have been a long-term goal for material scientists. Although a universal design strategy is difficult to generate for all types of materials, however, it is still helpful for a…

Development of geothermal energy and basin-scale simulations of fluid and heat flow both suffer from uncertain physical rock properties at depth. Therefore, building better prognostic models are required. We analysed hydraulic and thermal…

A description of the martensitic transformations between the $\alpha$, $\beta$ and $\omega$ phases of titanium that includes nucleation and growth requires an accurate classical potential. Optimization of the parameters of a modified…

The first realization of a polariton condensate was recently achieved in a CdTe microcavity [Kasprzak et al., Nature 443, 409 (2006)]. We compare the experimental phase boundaries, for various detunings and cryostat temperatures, with those…

Synthesizing distinct phases and controlling the crystalline defects in them are key concepts in materials and process design. These approaches are usually described by decoupled theories, with the former resting on equilibrium…