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The Fe-Mn-based alloys are receiving immense attention due to their applications in the third generation of advanced high-strength steels, owing to their high strength and ductility. A detailed in situ high-pressure structural phase…
Structural and mechanical properties of amorphous and nanocomposite carbon are investigated using tight-binding molecular dynamics and Monte Carlo simulations. In the case of amorphous carbon, we show that the variation of sp^3 fraction as…
We hypothesize that in a non-metallic crystalline structure under extreme pressures, atomic wavefunctions deform to adopt a reduced rotational symmetry consistent with minimizing interstitial space in the crystal. We exemplify with a simple…
A Twinning Induced Plasticity (TWIP) steel with a nominal composition of Fe-16.4Mn-0.9C-0.5Si-0.05Nb-0.05V was deformed to an engineering strain of 6\%. The strain around the deformation twins were mapped using the 4D-STEM technique. Strain…
Recent experimental studies of out-of-plane straining geometries of transition metal dichalchogenide (TMD) monolayers have demonstrated sufficient band gap renormalisation for device application such as single photon emitters. Here, a…
We use tunable dipolar-interactions between the spins of nitrogen-vacancy (NV) centers in diamond to rotate a diamond crystal. Specifically, we employ cross-relaxation between the electronic spin of pairs of NV centers in a trapped diamond…
Using first-principles density functional theory calculations, we investigate the hydrostatic pressure-induced reorientation of the Mn--F Jahn-Teller bond axis in the fluoride cryolite Na$_3$MnF$_6$. We find a first-order isosymmetric…
By using modular functions on the upper complex half-plane, we study a class of strain energies for crystalline materials whose global invariance originates from the full symmetry group of the underlying lattice. This follows Ericksen's…
Bulk nanocrystalline materials of small and medium ferromagnetic content were produced using severe plastic deformation by high-pressure torsion at roomtemperature. Giant magnetoresistive behavior was found for as deformed materials, which…
Quantum conductance calculations on the mechanically deformed monolayers of MoS$_2$ and WS$_2$ were performed using the non-equlibrium Green's functions method combined with the Landauer-B\"{u}ttiker approach for ballistic transport…
Two-dimensional (2D) crystals, such as graphene, hexagonal boron nitride and transitional metal dichalcogenides, have attracted tremendous amount of attention over the past decade due to their extraordinary thermal, electrical and optical…
Wrinkling of an inextensible elastic lining of an inner-lined tube under imposed pressure is considered. A simple equation modeling the elastic properties of the lining, the pressure, and the soft-substrate forces is derived. This equation…
The pressure-induced structural transition in fcc C$_{60}$ fullerene by shock compression and rapid quenching is investigated by a semi-empirical tight-binding molecular dynamics simulation, adopting a constant-pressure scheme and a method…
Grain boundary (GB) enthalpies in nanocrystalline (NC) $\mathrm {Pd_{90}Au_{10}}$ are studied after preparation, thermal relaxation and plastic deformation. By comparing results from atomistic computer simulations and calorimetry, we show…
Structural rearrangement of polystyrene colloidal crystals under dry sintering conditions has been revealed by in situ grazing incidence X-ray scattering. Measured diffraction patterns were analysed using distorted wave Born approximation…
The process of anomalous transfer of interstitial atoms during impact deformation of the crystal surface is described theoretically. As shown that surface impact leads to the formation of a wave of inhomogeneous atomic displacements in the…
Molecular dynamics simulations were performed to understand the role of twin boundaries on deformation behaviour of body-centred cubic (BCC) iron (Fe) nanopillars. The twin boundaries varying from one to five providing twin boundary spacing…
Molecular dynamics simulations were used to quantify mechanically-induced structural evolution in nanocrystalline Al with an average grain size of 5 nm. A polycrystalline sample was cyclically strained at different temperatures, while a…
Systems in which particles can self-assemble into mono- or bilayers can form variety of stable and metastable structures on a nanometer length scale. For this reason confinement has a particularly strong effect on such systems. We discuss…
The diffusive motion of metal nanoparticles Au and Ag on monolayer and between bilayer heterostructures of transition metal dichalcogenides and graphene are investigated in the framework of density functional theory. We found that the…