相关论文: Identifying the ground state structures of point d…

We introduce a field theoretic formalism enabling the direct study of dislocation and interstitial dynamics. Explicit expressions for the energies of such defects are given. We provide links to earlier numerical, discrete elastic, time…

Topological defects are an essential part of the structure and dynamics of all liquid crystals, and they are particularly important in experiments and simulations on active liquid crystals. In a recent paper, Vromans and Giomi [Soft Matter,…

Making use of the energetics and equations of state of defective uranium dioxide that calculated with first-principles method, we demonstrate a possibility of constraining the formation energy of point defects by measuring the transition…

Functional properties of ferroelectrics and their change with time depend crucially on the defect structure. In particular, point defects and bias fields induced by defect dipoles modify the field hysteresis and play an important role in…

Combinatorial mechanical metamaterials are made of anisotropic, flexible blocks, such that multiple metamaterials may be constructed using a single block type, and the system's response depends on the frustration (or its absence) due to the…

A continuum density-field formulation with particle-scale resolution is constructed to simultaneously incorporate the orientation dependence of interparticle interactions and the rotational invariance of the system, a fundamental but…

We investigate the effect of structural distortion on bond percolation in simple cubic and body-centered cubic lattices using extensive Monte Carlo simulations. Distortion is introduced through controlled random displacements of lattice…

We study the glassy super-rough phase of a class of solid-on-solid models with a disordered substrate in the limit of vanishing temperature by means of exact ground states, which we determine with a newly developed minimum cost flow…

Geometric phase analysis has been applied to high resolution aberration corrected (scanning) transmission electron microscopy images of InAs/GaAs quantum dot (QD) materials. We show quantitatively how the lattice mismatch induced strain…

Generative AI models, such as score-based diffusion models, have recently advanced the field of computational materials science by enabling the generation of new materials with desired properties. In addition, these models could also be…

Many materials contain extended defects of nanosize scale, such as dislocations, cracks, pores, polymorphic inclusions, and other embryos of competing phases. When one is interested not in the precise internal structure of a sample with…

While the microscopic structure of defected solid crystalline materials has significant impact on their physical properties, efficient and accurate determination of a given polycrystalline microstructure remains a challenge. In this paper…

Topological defects in active liquid crystals can be confined by introducing gradients of activity. Here, we examine the dynamical behavior of two defects confined by a sharp gradient of activity that separates an active circular region and…

We present a new descriptor, i.e., local lattice distortion, to predict structural phase transformation in inorganic compounds containing lanthanides and transition metals. The descriptor utilizes local lattice and angular distortions…

In complex crystals close to melting or at finite temperatures, different types of defects are ubiquitous and their role becomes relevant in the mechanical response of these solids. Conventional elasticity theory fails to provide a…

The ground states of Bose-Einstein condensates in a rotating frame can be described as constrained minimizers of the Gross-Pitaevskii energy functional with an angular momentum term. In this paper we consider the corresponding discrete…

The recently developed information-theoretic approach to crystallographic symmetry classifications and quantifications in two dimensions (2D) from digital transmission electron and scanning probe microscope images is adapted for the…

Elucidation of the mechanism for optical spin initialization of point defects in solids in the context of quantum applications requires an accurate description of the excited electronic states involved. While variational density functional…

The developed computational approach is capable of initiating and propagating cracks inside materials and along material interfaces of general multi-domain structures under quasi-static conditions. Special attention is paid to particular…

Dislocations play a key role in the understanding of many phenomena in solid state physics, materials science, crystallography and engineering. Dislocations are line defects producing distortions and self-stresses in an otherwise perfect…