相关论文: Identifying Split Vacancy Defects with Machine-Lea…

Structural defects within amorphous packings of symmetric particles can be characterized using a machine learning approach that incorporates structure functions of radial distances and angular arrangement. This yields a scalar field,…

Point defects dictate the properties of many functional materials. The standard approach to modelling the thermodynamics of defects relies on a static description, where the change in Gibbs free energy is approximated by the internal…

Finding new materials with previously unknown atomic structure or materials with optimal set of properties for a specific application greatly benefits from computational modeling. Recently, such screening has been dramatically accelerated…

Defects are believed to play a fundamental role in the supersolid state of 4He. We have studied solid 4He in two dimensions (2D) as function of the number of vacancies n_v, up to 30, inserted in the initial configuration at rho = 0.0765…

Site-occupancy disorder, defined as the non-periodic occupation of lattice sites in a crystal structure, is a ubiquitous phenomenon in solid-state physics and chemistry. Examples are mineral solid solutions, synthetic non-stoichiometric…

The dominant paradigm in computational materials discovery relies on heavily parameterized deep architectures, including message-passing graph networks and equivariant models, that require millions of DFT-labeled training structures and…

Due to their technological importance, point defects in silicon are among the best studied physical systems. The experimental examination of point defects buried in bulk is difficult and evidence for the various defects usually indirect.…

Population and distribution of defects is one of the primary parameters controlling materials functionality, are often non-ergodic and strongly dependent on synthesis history, and are rarely amenable to direct theoretical prediction. Here,…

Periodic material or crystal property prediction using machine learning has grown popular in recent years as it provides a computationally efficient replacement for classical simulation methods. A crucial first step for any of these…

Seismogenic plate boundaries are presumed to behave in a similar manner to a densely packed granular medium, where fault and blocks systems rapidly rearrange the distribution of forces within themselves, as particles do in slowly sheared…

Machine learning has proven to be a valuable tool to approximate functions in high-dimensional spaces. Unfortunately, analysis of these models to extract the relevant physics is never as easy as applying machine learning to a large dataset…

Polaron defects are ubiquitous in materials and play an important role in many processes involving carrier mobility, charge transfer and surface reactivity. Determining the spatial distribution of small polarons is essential to understand…

The detection of phase transitions is a fundamental challenge in condensed matter physics, traditionally addressed through analytical methods and direct numerical simulations. In recent years, machine learning techniques have emerged as…

Localization of unknown faults in industrial systems is a difficult task for data-driven diagnosis methods. The classification performance of many machine learning methods relies on the quality of training data. Unknown faults, for example…

We present a fingerprint-like method to analyze material defects after energetic particle irradiation by computing a rotation invariant descriptor vector for each atom of a given sample. For ordered solids this new method is easy to use,…

The modeling of realistic magnetic materials requires the inclusion of defects. Based on the pseudospectral Landau-Lifshitz description of magnetisation dynamics, we propose a statistical model that takes into account defects, specifically…

We review recent machine-learning (ML) approaches for point defects in non-metallic materials, with an emphasis on defect formation energies. Existing studies largely fall into two categories: direct ML models that predict defect energetics…

Computing atomic-scale properties of chemically disordered materials requires an efficient exploration of their vast configuration space. Traditional approaches such as Monte Carlo or Special Quasirandom Structures either entail sampling an…

Recent advances in scanning transmission electron and scanning tunneling microscopies allow researchers to measure materials structural and electronic properties, such as atomic displacements and charge density modulations, at an Angstrom…

Elucidating the interplay of defect and stress at the microscopic level is a fundamental physical problem that has strong connection with materials science. Here, based on the two-dimensional crystal model, we show that the instability mode…