相关论文: Effective structural unit analysis in hexagonal cl…
The reconstruction of the initial conditions of the Universe is an important topic in cosmology, particularly in the context of sharpening the measurement of the baryon acoustic oscillation (BAO) peak. Nonlinear reconstruction algorithms…
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.…
Two-point correlation functions provide crucial yet incomplete characterization of microstructures because different microstructures may have the same correlation function. In an earlier Letter [Phys. Rev. Lett. 108, 080601 (2012)], we…
With decreasing system sizes, the mechanical properties and dominant deformation mechanisms of metals change. For larger scales, bulk behavior is observed that is characterized by a preservation and significant increase of dislocation…
We introduce structural heterogeneity, a new topological characteristic for semi-ordered materials that captures their degree of organisation at a mesoscopic level and tracks their time-evolution, ultimately detecting the order-disorder…
Recent advancements in the synthesis of anisotropic macromolecules and nanoparticles have spurred an immense interest in theoretical and computational studies of self-assembly. The cornerstone of such studies is the role of shape in…
In this letter we propose a new methodology for crystal structure prediction, which is based on the evolutionary algorithm USPEX and the machine-learning interatomic potentials actively learning on-the-fly. Our methodology allows for an…
The Burgers distortion is a two-stage transition between body centered cubic (BCC) and hexagonal close-packed (HCP) structures. Refractory metal elements from the Sc and Ti columns of the periodic table (BCC/HCP elements) form BCC…
The mimicry of crystalline microstructure at meso-scale creates a new class of architected materials, termed meta-crystals, and offers effective ways to significantly improve the toughness and eliminate the post-yield collapse of…
With the aim of future applications in quantum mechanical embedding in extended systems such as crystals, we suggest a simple and computationally efficient method which enables construction of a set of nonorthogonal highly localized…
By introducing appropriate lattice parameters for a bi-lattice smoothly connecting the hexagonal close-packed (hcp) with the cuboidal structures, namely the body-centered (bcc) and the face centered cubic (fcc) lattices, we were able to map…
Contraction twinning in magnesium alloys leads to new grains that are misoriented from the parent grain by a rotation of 56 deg around the a-axis. The classical theory of deformation twinning does not precise the atomic displacements and…
For the example of the SiC(111)-(3x3) reconstruction we show that a holographic interpretation of discrete Low Energy Electron Diffraction (LEED) spot intensities arising from ordered, large unit cell superstructures can give direct access…
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…
Colloidal particles can spontaneously self-assemble into ordered structures, which not only can manipulate the propagation of light, but also vibration or phonons. Using Monte Carlo simulation, we study the self-assembly of perfectly…
Electrical conductors are usually made of pure copper because this material shows outstanding electrical conductivity (IACS > 100%). Additive manufacturing can be used to further improve the performances of such electrical conductors…
We present a comprehensive first-principles study of the electronic structure of 51 semiconducting monolayer transition metal dichalcogenides and -oxides in the 2H and 1T hexagonal phases. The quasiparticle (QP) band structures with…
The reason behind the remarkable properties of High-Entropy Alloys (HEAs) is rooted in the diverse phases and the crystal structures they contain. In the realm of material informatics, employing machine learning (ML) techniques to classify…
Low-rate and short-packet transmissions are important for ultra-reliable low-latency communications (URLLC). In this paper, we put forth a new family of sparse superposition codes for URLLC, called block orthogonal sparse superposition…
Electronic phase behavior in correlated-electron systems is a fundamental problem of condensed matter physics. We argue here that the change in the phase behavior near the surface and interface, i.e., {\em electronic reconstruction}, is the…