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The structures, as building-blocks for designing functional nanomaterials, have fueled the development of versatile nanoprobes to understand local structures of noncrystalline specimens. Progresses in analyzing structures of individual…
High-entropy alloys (HEAs) such as CrMnFeCoNi exhibit unconventional mechanical properties due to their compositional disorder. However, it remains a formidable challenge to estimate the local chemical-environment and magnetic effects of…
High entropy oxides (HEO) hold the potential to revolutionize the conventional material paradigms by leveraging high order of chemical disorder that induces highly desirable exotic phases for advanced applications. Here, we devise a…
High-pressure synthesis can be an effective method for improving the sample quality of materials as well as their superconducting properties. In this paper, the synthesis process of F- doped SmFeAsO has been optimized by preparing a series…
High-entropy alloys (HEA) form solid solutions with large chemical disorder and excellent mechanical properties. We investigate the origin of HEA strengthening in face-centered cubic (FCC) single-phase HEAs through molecular dynamics…
This paper introduces the HEX (High-pressure Elemental Xstals) database, a complete database of the ground-state crystal structures of the first 57 elements of the periodic table, from H to La, at 0, 100, 200 and 300 GPa. HEX aims to…
Thermally aware design of 2.5D and 3D advanced packaging systems will require fast, accurate, and powerful thermal analysis of chiplets, stacks, and packages. These systems contain multiple materials with non-linear heat transfer properties…
High entropy alloys (HEAs) are considered as a novel class of materials with a large number of components available in nearly equatomic proportions. One of the characteristic properties of HEAs was believed to be so-called "sluggish"…
Most helix-coil transition theories can be characterized by a set of three parameters: energetic, describing the (free) energy cost of forming a helical state in one repeating unit; entropic, accounting for the decrease of entropy due to…
A cornerstone of numerical homogenization is the equivalence of the microscopic and the macroscopic energy densities, which is referred to as Hill-Mandel condition. Among these coupling conditions, the cases of periodic, linear displacement…
Disorder and homogeneity are two concepts that refer to spatial variation of the system potential. In condensed-matter systems disorder is typically divided into two types; those with local parameters varying from site to site (diagonal…
We examine five different popular rigid water models (SPC, SPCE, TIP3P, TIP4P and TIP5P) using MD simulations in order to investigate the hydrophobic hydration and interaction of apolar Lennard-Jones solutes as a function of temperature in…
Organic-inorganic metal halide perovskites (HaPs) are intensively studied for their light-harvesting properties. Owing to the interplay between strong electron-electron interaction and spin-orbit coupling (SOC), their quantitative…
A wide variety of experimental results and theoretical investigations in recent years have convincingly demonstrated that several transition metal oxides and other materials, have dominant states that are not spatially homogeneous. This…
High-performance thermoelectric oxides could offer a great energy solution for integrated and embedded applications in sensing and electronics industries. Oxides, however, often suffer from low Seebeck coefficient when compared with other…
Equiatomic TaNbHfZr refractory high-entropy alloys (HEAs) were synthesized by arc-melting. The HEAs were annealed at 1800{\deg}C for different times, at maximum up to 8 days. Their on average body-centered cubic (bcc), solid-solution…
Material strain has recently received growing attention as a complementary resource to control the energy levels of quantum emitters embedded inside a solid-state environment. Some rare-earth ion dopants provide an optical transition which…
We report structural, susceptibility and specific heat studies of stoichiometric and off-stoichiometric poly- and single crystals of the A-site spinel compound FeSc2S4. In stoichiometric samples no long-range magnetic order is found down to…
High entropy alloys (HEAs) have been increasingly attractive as promising next-generation materials due to their various excellent properties. It's necessary to essentially characterize the degree of chemical ordering and identify…
${}^3$He beam spin-echo experiments have been used to study surface morphology, molecular and atomic surface diffusion, phonon dispersions, phason dispersions and phase transitions of ionic liquids. However, the interactions between…