Related papers: Structural Analysis of Amorphous GeO$_2$ under Hig…
Using molecular dynamics simulations we investigate the structure of a system of particles interacting through a continuous core-softened interparticle potential. We found for the translational order parameter, t, a local maximum at a…
The structural and magnetic anomaly of the layered compound SrFeO$_{2}$ were examined by first principles density functional calculations and Monte Carlo simulations. The down-spin Fe 3$d$ electron occupies the $d_{z^2}$ level rather than…
Amorphous phosphorus (a-P) has long attracted interest because of its complex atomic structure, and more recently as an anode material for batteries. However, accurately describing and understanding a-P at the atomistic level remains a…
Mg2GeO4 is an analogue for the ultra-high pressure behavior of Mg2SiO4, so we have investigated magnesium germanate to 275 GPa and over 2000 K using a laser-heated diamond anvil cell combined with in situ synchrotron X-ray diffraction and…
Finite-dimensional signatures of spinodal criticality are notoriously difficult to come by. The dynamical transition of glass-forming liquids, first described by mode-coupling theory, is a spinodal instability preempted by thermally…
An extensive theoretical study is performed for wide bandgap crystalline oxides and nitrides, namely, SiO_{2}, GeO_{2}, Al_{2}O_{3}, Si_{3}N_{4}, and Ge_{3}N_{4}. Their important polymorphs are considered which are for SiO_{2}:…
Structure factors for Cax/2AlxSi1-xO2 glasses (x=0,0.25,0.5,0.67) extended to a wave vector of magnitude Q= 40 1/A have been obtained by high-energy x-ray diffraction. For the first time, it is possible to resolve the contributions of Si-O,…
Uranium ditelluride (UTe$_2$) has attracted recent interest due to its unique superconducting properties, which include the potential for a topological odd-parity superconducting state. Recently, ac-calorimetry measurements under pressure…
Molecular dynamics simulations are performed to investigate heterogeneous dynamics in amorphous glassy materials under oscillatory shear strain. We consider three-dimensional binary Lennard-Jones mixture well below the glass transition…
For amorphous solids, it has been intensely debated whether the traditional view on solids, in terms of the ground state and harmonic low energy excitations on top of it, such as phonons, is still valid. Recent theoretical developments of…
By considering Voronoi tessellations of the configurations of a fluid, we propose two new conserved fields, which provide structural information not fully accounted for by the usual 2-point density field fluctuations (structure factor). One…
The phase diagram of a para-H2 monolayer absorbed on a experimentally syntetized amorphous carbon sheet was calculated using a diffusion Monte Carlo technique. We found that the ground state of that system changed drastically from a…
Room temperature angle-dispersive x-ray diffraction measurements on zircon-type TbVO4 and CeVO4 were performed in a diamond-anvil cell up to 50 GPa using neon as pressure-transmitting medium. In TbVO4 we found at 6.4 GPa evidence of a…
Polymeric nitrogen with single bonds can be created from the molecular form at high pressure and due to large energy difference between triple and single bonds it is interesting as energetic material. Its structure and properties are,…
Structural and kinetic aspects of 2-D irreversible metal deposition under potentiostatic conditions are analyzed by means of dynamic Monte Carlo simulations employing embedded atom potentials for a model system. Three limiting models, all…
Nematic liquid crystals confined to geometrically as well as chemically patterned substrate on one end and a flat substrate with strong anchoring on the other is studied using non-Boltzmann Monte Carlo methods. We observe significant…
In the framework of topological constraint theory, network glasses are classified as flexible, stressed--rigid, or isostatic if the number of atomic constraints is smaller, larger, or equal to the number of atomic degrees of freedom. Here,…
The role of porous structure and glass density in response to compressive deformation of amorphous materials is investigated via molecular dynamics simulations. The disordered, porous structures were prepared by quenching a high-temperature…
The mechanical properties of metallic nanostructures are governed not only by topology but also by crystal symmetry and face-specific surface physics, which are typically absent from continuum topology optimization. We develop an…
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…