Related papers: Approach combining the Rietveld method and pairs d…
The thermal and mechanical behaviors of powders are important for various additive manufacturing technologies. For powder bed fusion, capturing the temperature profile and the packing structure of the powders prior to melting is challenging…
The high-pressure properties of fluorine and chlorine are not yet well understood because both are highly reactive and volatile elements, which has made conducting diamond anvil cell and x-ray diffraction experiments a challenge. Here we…
The description of the molecular solid phase of O$_2$, especially its ground-state antiferromagnetic insulating phase, is known to be quite unsatisfactory within the conventional local and semilocal density functional approximations used in…
We elaborate the recently introduced theory of flow stress, including yield strength, in polycrystalline materials under quasi-static plastic deformations, thereby extending the case of single-mode aggregates to multimodal ones in the…
Efficiently predicting properties of porous crystalline materials has great potential to accelerate the high throughput screening process for developing new materials, as simulations carried out using first principles model are often…
At high pressure, the typical behavior of elements dictated by the periodic table - including oxidation numbers, stoichiometries in compounds, and reactivity, to name but a few - is altered dramatically. As pressure is applied, the…
We introduce an approximation for the pair distribution function of the inhomogeneous hard sphere fluid. Our approximation makes use of our recently published averaged pair distribution function at contact which has been shown to accurately…
The diffraction patterns of crystalline materials with strongly-correlated disorder are characterised by the presence of structured diffuse scattering. Conventional analysis approaches generally seek to interpret this scattering either…
Titanium dioxide has been extensively studied in the rutile or anatase phases, while its high-pressure phases are less well understood, despite that many are thought to have interesting optical, mechanical and electrochemical properties.…
The crystalline structure of ground-state orthorhombic SrRuO$_3$ is reproduced by applying hybrid density functional theory scheme to the functionals based on the revised generalized-gradient approximations for solid-state calculations. The…
A method to measure thermophysical characteristics (TPC) of conductive materials is described. The method is based upon controlled bulk (e.g., Ohmic) heating and measurement of the averaged over the volume of a sample temperature and the…
The compound CaV2O4 contains V^{+3} cations with spin S = 1 and has an orthorhombic structure at room temperature containing zigzag chains of V atoms running along the c-axis. We have grown single crystals of CaV2O4 and report…
The theoretical framework for higher-order correlation functions involving multiple times and multiple points in a classical, many-body system developed by Van Zon and Schofield [Phys. Rev. E 65, 011106 (2002)] is extended here to include…
Vitreous GeO$_2$ has been compressed at high temperature, to investigate the effect of thermal activation on the structural reorganization during compression. The measurements were performed in-situ using micro Raman spectroscopy under…
The behavior of identical particles interacting through the harmonic-repulsive pair potential has been studied in 3D using molecular dynamics simulations at a number of different densities. We found that at many densities, as the…
We present a detailed numerical investigation of five nonlinear materials and their properties regarding photon-pair creation using parametric downconversion. Periodic poling of ferroelectric nonlinear materials is a convenient way to…
The local structure of high pressure BaTiO$_3$ has been interrogated by neutron total scattering methods, up to pressures of 4.18 GPa at ambient temperature. Competitive refinements of cubic, tetragonal and rhombohedral distortion modes…
The genomics approach to materials, heralded by increasingly accurate density functional theory (DFT) calculations conducted on thousands of crystalline compounds, has led to accelerated material discovery and property predictions. However,…
We use first-principles calculations to study pressure effects on the vibrational and superconducting properties of H$_3$S in the cubic $Im\bar{3}m$ phase for the pressure range where the superconducting critical temperature (T$_c$) was…
A characteristic property of many soft matter systems is an ultrasoft effective interaction between their structural units. This softness often leads to complex behavior. In particular, ultrasoft systems under pressure demonstrate…