Related papers: Atomic bonding in equilibrium single-component mel…
Equilibrium antimony melt near the melting temperature is characterised by structural features that are not present in simple single-component liquids. The cause of these features may be long-lived structural formations that are not yet…
Near the melting temperature, equilibrium bismuth melt is characterized by structural features that are absent in equilibrium monatomic simple liquids. In the present work, the structure of bismuth melt is studied by X-ray diffraction…
A bismuth bond, a type of pnictogen bonding interaction, occurs in chemical systems when there is evidence of a net attractive interaction between the electrophilic region of a covalently or coordinately bonded bismuth atom and the…
Ab initio random structure searching with density functional theory was used to determine the zero-temperature structures of atomic metallic hydrogen from 500 GPa to 5 TPa. Including zero point motion in the harmonic approximation, we…
We simulate the central reactions of nearly symmetric, and asymmetric systems, for the energies at which the maximum production of IMFs occurs (E$_{c.m.}^{peak}$).This study is carried out by using hard EOS along with cugnon cross section…
The structural stability of thermoelectric materials is a subject of growing importance for their energy harvesting applications. Here, we study the microscopic mechanisms governing the structural stability change of zinc antimony at its…
The formation of molecules and supramolecular structures results from bonding by conservative forces acting among electrons and nuclei and giving rise to equilibrium configurations defined by minima of the interaction potential. Here we…
We simulate the central reactions of nearly symmetric, and asymmetric systems, for the energies at which the maximum production of IMFs occurs (E$_{c.m.}^{peak}$).This study is carried out by using hard EOS along with cugnon cross section…
This report deals with the correlation between the mechanical strength and thermal stability of systems extending from monatomic chains to surface skins and solids over the whole range of sizes with emphasis on the significance of atomic…
Background: The Po, Pb, Hg, and Pt region is known for the presence of coexisting structures that correspond to different particle-hole configurations in the Shell Model language or equivalently to nuclear shapes with different deformation.…
The crystal structure of boron is unique among chemical elements, highly complex, and imperfectly known. Experimentalists report the beta-rhombohedral (black) form is stable over all temperatures from absolute zero to melting. However,…
In this paper, we use density functional theory to calculate the electronic structure and properties of 46 metallic and semi-metallic elements. The binding energy and bond charge model (BBC) model is combined with the tight binding and…
Series of molecular dynamics simulations for 2-propanol-water mixtures, as a function of temperature (between freezing and room temperature) and composition (xip= 0, 0.5, 0.1 and 0.2) have been performed for temperatures reported in the…
We present an effective description for the crystal structures of pnictogen elemental solids. In these materials, each atom contains three valence electrons in $p$ orbitals. They are shared between neighbouring atoms to form valence bonds.…
The stability of the orbital motion of two long cylindrical magnets interacting exclusively with magnetic forces is described. To carry out analytical studies a model of magnetically interacting symmetric tops [1] is used. The model was…
Hydrogen bonding plays a role in the microphase separation behavior of many block copolymers, such as those used in lithography, where the stronger interactions due to H-bonding can lead to a smaller period for the self-assembled…
Using first principles calculations based on density functional theory, we study the geometric, electronic, and magnetic properties of Pt, Ni and Co-based half Heusler alloys, namely, Pt$BC$, Ni$BC$ and Co$BC$ ($B$ = Cr, Mn and Fe; $C$ =…
Performing molecular dynamics simulations for all-atom models, we characterize the conformational and structural relaxations of poly(ethylene oxide) and poly(propylene oxide) melts. The temperature dependence of these relaxation processes…
Experiments and computer simulations have shown that the melt-ing temperature of solid hydrogen drops with pressure above about 65 GPa, suggesting that a liquid state might exist at low temperatures. It has also been suggested that this low…
We study the steady state of two coupled two-level atoms interacting with a non-equilibrium environment that consists of two heat baths at different temperatures. Specifically, we analyze four cases with respect to the configuration about…