Related papers: Block Copolymer Double Diamond Twin
The atomic orbital basis and atomic pseudopotential for electron-ion interaction in framework of density function theory used to calculate C70H84 spin polarized diamond cluster with neutral vacancy. The band gap has been found to be 1.70…
The imposition of crystalline symmetries is known to lead to a rich variety of insulating and superconducting topological phases. These include higher-order topological phases and obstructed atomic limits with and without filling anomalies.…
To reproduce the diamond structure of silicon, double lattice (DL) potential constructed from two interatomic potentials for face centered cubic (fcc) lattice, is proposed for molecular dynamics (MD) simulations. For the validity test of MD…
Two possible phases of superhard material BC3 originating from the cubic diamond structure are investigated by ab initio pseudopotential density functional method using generalized gradient approximation (GGA). We calculate their elastic…
Capturing twin nucleation in full-field crystal plasticity is a long-standing problem in materials science. The challenge resides mainly in the biased regional lattice transformation associated with twin formation in defiance of its…
We report a characterization of the relative stability and structural behavior of various micellar crystals of an athermal model of AB-diblock copolymers in solution. We adopt a previously devel- oped coarse-graining representation of the…
Ultra-nanocrystalline diamond is a polycrystalline material, having crystalline diamond grains of sizes in the nanometer regime. We study the structure and mechanical properties of this material as a function of the average grain size,…
In this study, the structural, electronic and vibrational properties of thinnest possible Cadmium crystal are investigated by performing first-principle calculations. Total energy optimization and dynamic stability calculations reveal that…
The kinetic paths of structural evolution and formation of block copolymer (BCP) particles are explored using dynamic self-consistent field theory (DSCFT). It is shown that the process-directed self-assembly of BCP immersed in a poor…
Topological semimetals, including Dirac semimetals, Weyl semimetals, and nodal line semimetals, receive enormous research interest due to their intrinsic topological nature and fascinating properties. In present work, with the help of…
Heterointerfaces of cubic boron nitride (cBN) with diamond have garnered significant interest due to their ultra-wide bandgaps and small lattice mismatch ($\sim1.5$\%), offering promising advancements in high-power and high-frequency…
The phase behavior of symmetric diblock copolymers under three-dimensional (3D) soft confinement is investigated using the self-consistent field theory. The soft confinement is realized in binary blends composed AB diblock copolymers and C…
In this note I review the role played by dualities in the Supermembrane Theory compactified on a torus. Supermembrane theory realize S, T, so U-duality, as exact symmetries of the theory. There are two well defined sectors: with and without…
Mirror twin boundary (MTB) brings unique 1D physics and properties into two-dimensional transition metal dichalcogenides (TMDCs), but they were rarely observed in non-Mo-based TMDCs. Herein, by post-growth Nb doping, high density 4|4E-W and…
"Dominos" are special entities consisting of a hard dimer-like kernel surrounded by a soft hull and governed by local interactions. "Soft hull" and "hard kernel" mean that the hulls can overlap while the kernel acts under a repulsive…
We propose, for the first time, that an array of diamond plaquettes, each possessing vanishing net magnetization, can achieve complete spin polarization over a broad bias window. Furthermore, this system can be utilized to realize…
Under high pressures, phase transition, as well as deformation twins, are constantly reported in many BCC metals, whose interactions are of fundamental importance to understand strengthen mechanism of these metals under extreme conditions.…
Ridged, orthorhombic two-dimensional atomic crystals with a bulk {\em Pnma} structure such as black phosphorus and monochalcogenide monolayers are an exciting and novel material platform for a host of applications. Key to their…
The phase behavior of polydisperse ABA triblock copolymers is studied using dissipative particle dynamics simulations, focusing on the emergence and property of bicontinuous structures. Bicontinuous structures are characterized by two…
We develop a simple coarse-grained bead-spring polymer model exhibiting competing crystallization and glass transitions. For quench rates slower than the critical nucleation rate $|\dot{T}|_{crit}$, systems exhibit a first-order…