相关论文: A transferable machine-learning framework linking …

Understanding structure-property relationships in materials is fundamental in condensed matter physics and materials science. Over the past few years, machine learning (ML) has emerged as a powerful tool for advancing this understanding and…

Conventional wisdom of materials modelling stipulates that both chemical composition and crystal structure are integral in the prediction of physical properties. However, recent developments challenge this by reporting accurate…

Atomistic machine learning (ML) is a powerful tool for accurate and efficient investigation of material behavior at the atomic scale. While such models have been constructed within Cartesian space to harness geometric information and…

The shear-banding instability in quasi-statically driven bulk metallic glasses emerges from collective dynamics, mediated by shear transformation zones and associated non-local elastic interactions. It is also phenomenologically known that…

A machine learning (ML) method aided by domain knowledge was proposed to predict saturated magnetization (Bs) and critical diameter (Dmax) of soft magnetic metallic glass (MGs). Two datasets were established based on published experimental…

Over the past decade inter-atomic potentials based on machine-learning (ML) techniques have become an indispensable tool in the atomic-scale modeling of materials. Trained on energies and forces obtained from electronic-structure…

Sheared multi-component bulk metallic glasses are characterized by both chemical and structural disorder that define their properties. We investigate the behavior of the local, microstructural elastic modulus across the plastic yielding…

Around a glass transition, the dynamics of a supercooled liquid dramatically slow down, exhibited by caging of particles, while the structural changes remain subtle. In alternative to recent machine learning studies searching for structural…

We present a machine learning (ML) method for predicting electronic structure correlation energies using Hartree-Fock input.The total correlation energy is expressed in terms of individual and pair contributions from occupied molecular…

Traditional atomistic machine learning (ML) models serve as surrogates for quantum mechanical (QM) properties, predicting quantities such as dipole moments and polarizabilities, directly from compositions and geometries of atomic…

Metallic glasses are promising materials with unique mechanical and thermal properties, but their atomic-scale dynamics remain challenging to understand. In this work, we develop a unified approach to investigate the glass transition and…

Machine Learning (ML) plays an increasingly important role in the discovery and design of new materials. In this paper, we demonstrate the potential of ML for materials research using hard-magnetic phases as an illustrative case. We build…

Machine-learning models of atomic-scale interactions achieve the accuracy of the quantum mechanical calculations on which they are trained, but at a dramatically lower computational cost. Their predictions can be made trustworthy by…

Microstructural heterogeneity affects the macro-scale behavior of materials. Conversely, load distribution at the macro-scale changes the microstructural response. These up-scaling and down-scaling relations are often modeled using…

Reactive chemistry of molecular hydrogen at surfaces, notably dissociative sticking and hydrogen evolution, plays a crucial role in energy storage and fuel cells. Theoretical studies can help to decipher underlying mechanisms and reaction…

The dynamics of supercooled liquids slow down and become increasingly heterogeneous as they are cooled. Recently, local structural variables identified using machine learning, such as "softness", have emerged as predictors of local…

Mechanical behaviors of bulk metallic glasses (BMGs) including heterogeneous and homogeneous deformation are interpreted by phenomenological shear transformation zones (STZs) model. Currently, information about STZs, i.e. size and density,…

Structural defects control the kinetic, thermodynamic and mechanical properties of glasses. For instance, rare quantum tunneling two-level systems (TLS) govern the physics of glasses at very low temperature. Because of their extremely low…

Finding proper collective variables for complex systems and processes is one of the most challenging tasks in simulations, which limits the interpretation of experimental and simulated data and the application of enhanced sampling…

Polymer reference interaction site model (PRISM) theory, a descendent of Ornstein-Zernike liquid state theory, is a powerful tool to predict the structure and thermodynamics of equilibrium polymer systems, but its accuracy and applicability…