相关论文: Competing Hydrostatic Compression Mechanisms in Ni…

We have studied by means of high-pressure x-ray diffraction the structural stability of Ni2Mo3N, Co3Mo3N, and Fe3Mo3N. We also report ab initio computing modeling of the high-pressure properties of these compounds, Pd2Mo3N, and Pt2Mo3N. We…

We use an atom-atom potential between carbon atoms to obtain an interaction potential between nanotubes (assumed rigid), thereby calculating the cohesive energy of a bunch of nanotubes in hexagonal two dimensional packing. The model…

Lattice compression has emerged as a fundamental tuning parameter for nickelate superconductivity. Pressure acts as a trigger to induce superconductivity in bulk Ruddlesden-Popper nickelates. For infinite-layer nickelate thin films,…

The magnetic properties of carbon nanotube encapsulated nickel nanowires (C.E. nanowires of diameter ~ 10 nm), and its comparison to other forms of Ni are carried out in this work. The saturation magnetization (M_s) and coercivity (H_c) for…

We show that the magnetic properties of antiferromagnetic layered NiCl$_{2}$ can be altered under nano-sizing depending on dimensionality and morphology type of the corresponding nano-forms. By means of Monte-Carlo simulations within…

Based on first-principles calculations, we systematically study the electronic, dielectric, and plasmonic properties of two-dimensional (2D) electride materials X$_2$N (X=Ca, Sr). We show that both Ca$_2$N and Sr$_2$N are stable down to…

An exact method is developed for computing the height of an elastic medium subjected to centrifugal compression, for arbitrary constitutive relation between stress and strain. Example solutions are obtained for power-law media and for cases…

We implement molecular dynamics simulations in canonical ensemble to study the effect of confinement on a $2d$ crystal of point particles interacting with an inverse power law potential proportional to $r^{-12}$ in a narrow channel. This…

The compressive and post-buckling behavior of Ti2C and Ti2CO2 MXene nanosheets is studied using large-scale reactive molecular dynamics simulations. Nanosheets are subjected to uniaxial, biaxial, and shear loads to investigate their…

We use classical molecular dynamics simulations to study the collapse of single (SWNT) and double-walled (DWNT) carbon nanotube bundles under hydrostatic pressure. The collapse pressure (pc) varies as 1/R^3, where R is the SWNT radius or…

Most reported negative linear compressibility (NLC) materials exhibit either a small NLC over a large pressure range or a high NLC over a very small pressure range. Here, we report the remarkable discovery of giant NLC in the…

The 4d-transition-metals carbides (ZrC, NbC) and nitrides (ZrN, NbN) in the rocksalt structure, as well as their ternary alloys, have been recently studied by means of a first-principles full potential linearized augmented plane waves…

The investigation of fragile and potentially inhomogeneous forms of ferromagnetic order under extreme conditions, such as low temperatures and high pressures, is of central interest for areas such as geophysics, correlated electron systems,…

The next generation of rare-event search experiments in nuclear and particle physics demand structural materials combining exceptional mechanical strength with ultra-low levels of radioactive contamination. This study evaluates chemical…

Nanopores are both a tool to study single-molecule biophysics and nanoscale ion transport, but also a promising material for desalination or osmotic power generation. Understanding the physics underlying ion transport through nano-sized…

We report a study of physical properties of two quasi-low dimensional metals YNiC$_2$ and LuNiC$_2$ including the investigation of transport, magnetotransport, galvanomagnetic and specific heat properties. In YNiC$_2$ we reveal two…

This article contains data on structural characterization of the [C2Mim][NTf2] in bulk and in nano-confined environment obtained using MD simulations. These data supplement those presented in the paper Insights from Molecular Dynamics…

Nickel oxide (NiO) is a binary compound with a lot of applications in the present technology. NiO thin films were deposited by reactive sputtering magnetron under several voltage biases applied in the glass substrates (0, 50, 100, 200, 300,…

We report the mechanical properties of the `giant' negative compressibility material zinc(II) dicyanoaurate, as determined using a combination of single-crystal nanoindentation measurements and \emph{ab initio} density functional theory…

We investigate the mechanical properties of a doubly-clamped, double-layer nanobeam embedded into an electromechanical system. The nanobeam consists of a highly pre-stressed silicon nitride and a superconducting niobium layer. By measuring…