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Grain boundaries (GBs) often control the processing and properties of polycrystalline materials. Here, a potentially transformative research is represented by constructing GB property diagrams as functions of temperature and bulk…
Tuning the lattice degree of freedom in nanoscale functional crystals is critical to exploit the emerging functionalities such as piezoelectricity, shape-memory effect, or piezomagnetism, which are attributed to the intrinsic lattice-polar…
We provide a fundamental insight into the microscopic mechanisms of the ageing processes. Using large scale molecular dynamics simulations of the prototypical ferroelectric material PbTiO3, we demonstrate that the experimentally observed…
Ferroelectric vortices formed through complex lattice-charge interactions have great potential in applications for future nanoelectronics such as memories. For practical applications, it is crucial to manipulate these topological states…
The local geometrical randomness of metal foams brings complexities to the performance prediction of porous structures. Although the relative density is commonly deemed as the key factor, the stochasticity of internal cell sizes and shapes…
Efficient simulation of Laser Powder Bed Fusion (LPBF) is crucial for process prediction due to the lasting issue of high computational cost associated with traditional numerical methods such as finite element analysis (FEA). While a…
Accurate simulations of atomistic systems from first principles are limited by computational cost. In high-throughput settings, machine learning can reduce these costs significantly by accurately interpolating between reference…
We propose a systematic methodology to identify the topological phase transition through a self-supervised machine learning model, which is trained to correlate system parameters to the non-local observables in time-of-flight experiments of…
We propose an order-disorder type microscopic model for BaTiO$_3$-like Ferroelectric Substance. Our model has three phase transitions and four phases. The symmetry and directions of the polarizations of the ordered phases agree with the…
The coexistence and coupling of ferroelasticity and magnetic ordering in a single material offers a great opportunity to realize novel devices with multiple tuning knobs. Complex oxides are a particularly promising class of materials to…
The structural and polar properties of BiFeO3 at finite temperature are investigated using an atomistic shell model fitted to first-principles calculations. Molecular Dynamics simulations show a direct transition from the low-temperature…
Understanding the phase behavior of mixed-cation halide perovskites is critical for optimizing their structural stability and optoelectronic performance. Here, we map the phase diagram of MA$_{1-x}$FA$_x$PbI$_3$ using a machine-learned…
Machine learning has emerged as a promising approach to study the properties of many-body systems. Recently proposed as a tool to classify phases of matter, the approach relies on classical simulation methods$-$such as Monte Carlo$-$which…
Metal additive manufacturing (AM) opens the possibility for spatial control of as-fabricated microstructure and properties. However, since the solid state diffusional transformations that drive microstructure outcomes are governed by…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
Machine learning advances chemistry and materials science by enabling large-scale exploration of chemical space based on quantum chemical calculations. While these models supply fast and accurate predictions of atomistic chemical…
The classification of phase transitions is a central and challenging task in condensed matter physics. Typically, it relies on the identification of order parameters and the analysis of singularities in the free energy and its derivatives.…
Materials such as magnetic shape-memory alloys possess an intrinsic coupling between material's magnetisation and mechanical deformation. These materials also undergo structural phase transitions, with phase boundaries separating different…
Diffusion involving atom transport from one location to another governs many important processes and behaviors such as precipitation and phase nucleation. Local chemical complexity in compositionally complex alloys poses challenges for…
Accurate knowledge of the atomistic transition pathways in materials and material surfaces is crucial for many material science problems. However, conventional simulation techniques used to find these transitions are extremely…