相关论文: Phase Diagram of Boron Carbide With Variable Carbo…
Based on crystal chemistry considerations and quantum density functional theory ground state calculations, rhombohedral rh-C3 and hexagonal h-C6 carbon allotropes are proposed and energetically calculated as new stable ultra-hard phases…
The phase diagram of a two-fluid bosonic system is investigated. The proton-neutron interacting boson model (IBM-2) possesses a rich phase structure involving three control parameters and multiple order parameters. The surfaces of quantum…
We present an ab initio study on the structural and electronic distortions of modified graphene by creation of vacancies, inclusion of boron atoms, and the coexistence of both, by means of thermodynamics and band structure calculations. In…
The phase stability and equilibria of carbon dioxide is investigated from 125 -- 325K and 1 -- 10,000 atm using extensive molecular dynamics (MD) simulations and the Two-Phase Thermodynamics (2PT) method. We devise a direct approach for…
The candidate magnetoelectric Pb3Mn7O15 has a structure consisting of 1/3 filled Kagome layers linked by ribbons of edge-sharing octahedra in the stacking direction. Previous reports have indicated a complex hexagonal-orthorhombic…
Quantum phase transitions between competing ground-state shapes of atomic nuclei with an odd number of protons or neutrons are investigated in a microscopic framework based on nuclear energy density functional theory and the…
Growth of carbon substituted magnesium diboride Mg(B1-xCx)2 single crystals with 0<x<0.15 is reported and the structural, transport, and magnetization data are presented. The superconducting transition temperature decreases monotonically…
The amorphous conducting carbon films have been prepared at three different preparation temperatures with different boron-doping levels. The structural and transport properties of the same have been studied. X-ray diffraction measurements…
The role of carbon in the formation of alpha boron at high pressure and high temperature (HPHT) has been investigated by combining HPHT experiments and density functional theory (DFT) calculations. Starting from beta rhombohedral or…
In this work, we explore the structure of single-wall boron nanotubes with large diameters (about 21~{\AA}) and a broad range of surface densities of atoms. The computations are done using an evolutionary approach combined with a nearest…
We study the different phases of a system of monodispersed hard rods of length $k$ on a cubic lattice using an efficient cluster algorithm which can simulate densities close to the fully-packed limit. For $k\leq 4$, the system is disordered…
Multicomponent transition metal carbides are promising for extreme-environment applications, but identifying compositions that are both synthesizable and hard remains challenging. We fine-tune the MACE machine-learned interatomic potential…
Boron doped amorphous conducting carbon films show MI transition induced by doping. In this paper we discuss the ac conductivity of the films, which lie on the insulating side of MI transition. The ac conductivity data is analyzed as a…
Transition metal dichalcogenides, a family of two-dimensional compounds, are of interest for a range of technological applications. MoS2, the most researched member of this family, is hexagonal, from which monolayers may be isolated. Under…
The single vortex problem in a strongly correlated bosonic system is investigated self-consistently within the mean-field theory of the Bose-Hubbard model. Near the superfluid-Mott transition, the vortex core has a tendency toward the…
By employing $ab$ $initio$ molecular dynamics simulations at constant pressure, we investigated behavior of amorphous carbon dioxide between 0-100 GPa and 200-500 K and found several new amorphous forms. We focused on evolution of the…
We suppose that the doping of the 2D hard-core boson system away from half-filling may result in the formation of multi-center topological defect such as charge order (CO) bubble domain(s) with Bose superfluid (BS) and extra bosons both…
The carbon monolayer band structure calculated in the approximation of weakly interacting {\pi} electrons corresponds to massless electron excitations known as Dirac fermions not previously observed in any other material. However, if strong…
We investigate the effect of lattice disorder and local correlation effects in finite and periodic silicene structures caused by carbon doping using first-principles calculations. For both finite and periodic silicene structures, the…
We introduce a novel coarse-grained bead-spring model for flexible polymers to systematically examine the effects of an adjusted bonded potential on the formation and stability of structural macrostates in a thermal environment. The density…