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Pressure is a unique tuning parameter for probing the properties of materials and has been particularly useful for studies of electronic materials such as high-temperature cuprate superconductors. Here we report the effects of…
The elastic properties of the $B_1$-structured transition-metal nitrides and their carbide counterparts are studied using the {\it ab initio\} density functional perturbation theory. The linear response results of elastic constants are in…
Nanostructure and mechanical properties of bulk nanocristalline cubic boron nitride have been studied by transmission electron microscopy, and micro- and nanoindentation. The obtained data on hardness, elastic properties and fracture…
Ni/Al reactive multilayers are promising materials for applications requiring controlled local energy release and superior mechanical performance. This study systematically investigates the impact of compositional variations, ranging from…
The structural, electronic, optical and vibrational properties of LiN$_3$ under high pressure have been studied using plane wave pseudopotentials within the generalized gradient approximation for the exchange and correlation functional. The…
The crystal structure and chemical bonding of magnetron-sputtering deposited nickel carbide Ni$_{1-x}$C$_{x}$ (0.05$\leq$x$\leq$0.62) thin films have been investigated by high-resolution X-ray diffraction, transmission electron microscopy,…
Layers obtained by drying a colloidal dispersion of silica spheres are found to be a good benchmark to test the elastic behaviour of porous media, in the challenging case of high porosities and nano-sized microstructures. Classically used…
We combine magnetometry and magnetic small-angle neutron scattering to study the influence of the microstructure on the macroscopic magnetic properties of a nanocrystalline Ni bulk sample, which was prepared by straining via high-pressure…
We measured the infrared vibrational properties of bulk and nanoparticle WS$_2$ in order to investigate the structure-property relations in these novel materials. In addition to the symmetry-breaking effects of local strain, nanoparticle…
Sliding of two-dimensional materials is critical for their application as solid lubricants for space, and also relevant for strain engineering and device fabrication. Dopants such as Ni surprisingly improve lubrication in MoS$_2$, despite…
The oxygen self-diffusion coefficient in UO${_2}$ has been recently studied [Cooper et al. Solid State Ionics 282 (2015) 26-30] over a range of pressures (0-10GPa) and temperatures (300-1900K) by combining molecular dynamics calculations…
When the electron density of highly crystalline thin films is tuned by chemical doping or ionic liq- uid gating, interesting effects appear including unconventional superconductivity, sizeable spin-orbit coupling, competition with…
The mechanical properties of Cadmium telluride (CdTe) nanowire have become focus of interest now-a-days due to its promising application in opto-electro-mechanical nanodevices. Inthis study, molecular dynamics simulations have been used to…
A route to break molecular nitrogen (N2) under mild conditions is demonstrated by N2 gas cracking on, and incorporation into, lanthanide films. Successful growth of lanthanide nitride thin films, made by evaporation of lanthanides in a…
The van der Waals (vdW) type-II multiferroic NiI$_2$ has emerged as a candidate for exploring non-collinear magnetism and magnetoelectric effects in the 2D limit. Frustrated intralayer exchange interactions on a triangular lattice result in…
In the present study we probe the bulk modulus and the structure of concentrated magnetic fluids by Small Angle X-ray Scattering. The electrostatically stabilized nanoparticles experience a repulsive interparticle potential modulated by…
Two granular systems (I and II) corresponding oxide nanopowders having different agglomeration tendency are simulated by the granular dynamics method. The particle size is 10 nanometer. The interaction of particles involves the elastic…
We have investigated anomalous lattice behavior of metal organic framework compound AgC8N5on application of pressure and temperature using ab-initio density functional theory calculations. The van der Waals dispersion interactions are found…
The diffusive transport of biased Brownian particles in a two-dimensional symmetric channel is investigated numerically considering both the no-flow and the reflection boundary conditions at the channel boundaries. Here, the geometrical…
The negative thermal expansion (NTE) compound ZrW2O8 has been well-studied because it remains cubic with a nearly constant, isotropic NTE coefficient over a broad temperature range. However, its elastic constants seem just as strange as its…