Related papers: Exploring PtSO$_4$ and PdSO$_4$ phases: an evoluti…
In an attempt to improve on our earlier W3 theory [J. Chem. Phys. {\bf 120}, 4129 (2004)] we consider such refinements as more accurate estimates for the contribution of connected quadruple excitations ($\hat{T}_4$), inclusion of connected…
First-principles calculations have been carried out to study the InVO4 compound under pressure. In this work, total energy calculations were performed in order to analyze the structural behavior of the experimentally known polymorphs of…
Predicting solid-solid phase transitions remains a long-standing challenge in materials science. Solid-solid transformations underpin a wide range of functional properties critical to energy conversion, information storage, and thermal…
The use of partition function zeros in the study of phase transition is growing in the last decade mainly due to improved numerical methods as well as novel formulations and analysis. In this paper the impact of different parameters choice…
FePt/Fe3O4 nanoparticles can be used as building blocks to obtain, upon thermal annealing, magnetic nanocomposites with combined magnetic properties. Although the pre- and post-annealed samples are usually well characterized, a detailed…
Boron phosphide (BP) is a (super)hard semiconductor constituted of light elements, which is promising for high demand applications at extreme conditions. The behavior of BP at high temperatures and pressures is of special interest but is…
In the short time since the first observation of supersolid states of ultracold dipolar atoms, substantial progress has been made in understanding the zero-temperature phase diagram and low-energy excitations of these systems. Less is…
Plasma electrolytic oxidation (PEO) processing of EV 31 magnesium alloy has been carried out in fluoride containing electrolyte under bipolar pulse current regime. Unusual PEO cathodic micro-discharges have been observed and investigated.…
Most ferroelectric crystals have their own set of unique characteristics and ammonium sulfate (NH$_4$)$_2$SO$_4$ is no exception. We report on two previously unidentified features in ammonium sulfate: 1) that there are at least two…
Lithium (Li) is a prototypical simple metal at ambient conditions, but exhibits remarkable changes in structural and electronic properties under compression. There has been intense debate about the structure of dense Li, and recent…
Active and reliable electrocatalysts are fundamental to renewable energy technologies. PdCoO2 has recently been recognized as a promising catalyst template for the hydrogen evolution reaction (HER) in acidic media thanks to the formation of…
Density Functional Theory (DFT) has become a cornerstone in the modeling of metals. However, accurately simulating metals, particularly under extreme conditions, presents two significant challenges. First, simulating complex metallic…
We describe our optical and electron-microscopy observations of pearlite structures in eutectoid steels which seem to imply that the mechanisms of formation of pearlite colonies in these steels differ from those observed earlier for…
Here we report a combined study of low-temperature scanning tunneling microscopy (STM) and dynamical mean-field theory (DMFT) on PdCrO$_2$, a delafossite metal with an antiferromagnetic order below ~37.5 K. First, on the CrO$_2$-terminated…
Heavy plastic shear deformation at relatively low homologous temperatures is called high-pressure torsion (HPT) deformation, which is one method of severe plastic deformation (SPD). The aim of the paper is to give an overview of a new…
The deceptively simple inorganic salt ammonium sulfate undergoes a ferroelectric phase transition associated with a very large entropy change and both electrocaloric and barocaloric functionality. While the structural origins of the…
The observed masses and radii of sub-Neptunes are typically explained by the gas dwarf and the water world scenarios. While their evolutionary history on a population level has been proposed as a method to distinguish between these…
The activity of metal catalysts depends sensitively on dynamic structural changes that occur during operating conditions. The mechanistic understanding underlying such transformations in small Pt nanoparticles (NPs) of $\sim1-5$ nm in…
We describe and analyze preconditioned steepest descent (PSD) solvers for fourth and sixth-order nonlinear elliptic equations that include p-Laplacian terms on periodic domains in 2 and 3 dimensions. The highest and lowest order terms of…
Hydrogen sulfide (H2S) is a prototype molecular system and a sister molecule of water. The phase diagram of solid H2S at high pressures remains largely unexplored arising from the challenges in dealing with the looser S-H bond and larger…