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Accurate interatomic potentials are in high demand for large-scale atomistic simulations of materials that are prohibitively expensive by density functional theory (DFT) calculation. In this study, we apply machine learning potentials in a…

The prediction of the atomistic structure and properties of crystals including defects based on ab-initio accurate simulations is essential for unraveling the nano-scale mechanisms that control the micromechanical and macroscopic behaviour…

A model based on the continuous atomic density function (ADF) approach is applied to predict the atomic structure of grain boundaries (GBs) in iron. Symmetrical [100] and [110] tilt GBs in bcc iron are modeled with the ADF method and…

High-throughput computational screening has emerged as a critical component of materials discovery. Direct density functional theory (DFT) simulation of inorganic materials and molecular transition metal complexes is often used to describe…

The grain boundary (GB) energy has a profound influence on the grain growth and properties of polycrystalline metals. Here, we show that the energy of a GB, normalized by the bulk cohesive energy, can be described purely by four geometric…

The structure and energy of grain boundaries (GBs) are essential for predicting the properties of polycrystalline materials. In this work, we use high-throughput density functional theory calculations workflow to construct the Grain…

We have developed a method that can analyze large random grain boundary (GB) models with the accuracy of density functional theory (DFT) calculations using active learning. It is assumed that the atomic energy is represented by the linear…

We present a systematic methodology, built within the Open Knowledgebase of Interatomic Models (OpenKIM) framework (https://openkim.org), for quantifying properties of grain boundaries (GBs) for arbitrary interatomic potentials (IPs), GB…

Deep learning is revolutionizing many areas of science and technology, especially image, text and speech recognition. In this paper, we demonstrate how a deep neural network (NN) trained on quantum mechanical (QM) DFT calculations can learn…

A high dimensional artificial neural network interatomic potential for Mo is developed. To train and validate the potential density functional theory calculations on structures and properties that correlate to fracture, such as elastic…

ANN (Artificial Neural Networks) modeling methodology was adopted for predicting mechanical properties of aluminum cast composite materials. For this purpose aluminum alloy were developed using conventional foundry method. The composite…

During the past decades, approximate Kohn-Sham density-functional theory schemes garnered many successes in computational chemistry and physics; yet the performance in the prediction of spin state energetics is often unsatisfactory. By…

This paper considers implementation of artificial neural networks (ANNs) using molecular computing and DNA based on fractional coding. Prior work had addressed molecular two-layer ANNs with binary inputs and arbitrary weights. In prior work…

In this work we propose an artificial neural network functional to the ground-state energy of fermionic interacting particles in homogeneous chains described by the Hubbard model. Our neural network functional was proven to has an excellent…

Computing the grain boundary (GB) counterparts to bulk phase diagrams represents an emerging research direction. Using a classical embrittlement model system Ga-doped Al alloy, this study demonstrates the feasibility of computing…

Artificial neural network potentials (NNPs) have emerged as effective tools for understanding atomic interactions at the atomic scale in various phenomena. Recently, we developed highly transferable NNPs for {\alpha}-iron and…

Large-scale computations of fission properties are an important ingredient for nuclear reaction network calculations simulating rapid neutron-capture process (the r process) nucleosynthesis. Due to the large number of fissioning nuclei…

Grain boundary (GB) segregation in magnesium (Mg) substantially influences its mechanical properties and performance. Atomic-scale modelling, typically using ab-initio or semi-empirical approaches, has mainly focused on GB segregation at…

We introduce a new method, called CNNAS (convolutional neural networks for atomistic systems), for calculating the total energy of atomic systems which rivals the computational cost of empirical potentials while maintaining the accuracy of…

In the quest for low power, bio-inspired computation both memristive and memcapacitive-based Artificial Neural Networks (ANN) have been the subjects of increasing focus for hardware implementation of neuromorphic computing. One step…