A genetic algorithm for the atomistic design and global optimisation of substitutionally disordered materials

A nexus between 3D atomistic data hybrids derived from atom probe microscopy and computational materials science: a new analysis of solute clustering in Al-alloys

Solute clusters affect the physical properties of alloys. Knowledge of the atomic structure of solute clusters is a prerequisite for material optimisation. In this study, solute clusters in a rapid-hardening Al-Cu-Mg alloy were characterised by a combination of atom probe tomography and density functional theory, making use of a hybrid data type that combines lattice rectification and data completion to directly input experimental data into atomistic simulations. The clusters input to the atomistic simulations are thus observed experimentally, reducing the number of possible configurations. Ou…

用于钙钛矿优化的多尺度模型

Multiscale Models For Perovskite Optimisation

本文提出一种多尺度方法，结合第一性原理与漂移-扩散模型，评估MAPbI3钙钛矿性能，旨在优化材料设计以提升电池效率与稳定性。

原子散射数据的自主解析

Autonomous interpretation of atomistic scattering data

本文提出可微优化框架，统一处理散射计算、能量与化学约束，实现原子散射数据自主解析，解决结构简并性，助力自主实验室运行。

Efficient Bayesian Inference of Atomistic Structure in Complex Functional Materials

Tailoring the functional properties of advanced organic/inorganic heterogeonous devices to their intended technological applications requires knowledge and control of the microscopic structure inside the device. Atomistic quantum mechanical simulation methods deliver accurate energies and properties for individual configurations, however, finding the most favourable configurations remains computationally prohibitive. We propose a 'building block'-based Bayesian Optimisation Structure Search (BOSS) approach for addressing extended organic/inorganic interface problems and demonstrate its feasibi…