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Searching for performant multiferroic materials attracts general research interests in energy science as they have been increasingly exploited as the conversion media among thermal, electric, magnetic and mechanical energies by using their…
The use of machine learning methods for accelerating the design of crystalline materials usually requires manually constructed feature vectors or complex transformation of atom coordinates to input the crystal structure, which either…
Ferroelectrics and antiferroelectrics are the electric counterparts of ferromagnets and antiferromagnets. These materials undergo temperature- and electric-field-induced phase transitions that give rise to their characteristic hysteresis…
The mechanical properties of complex concentrated alloys (CCAs) depend on their forming phases and corresponding structures, the prediction of the phase formation for a given CCA is essential to its discovery and applications. 541 sample…
In context of the universal presence of defects in additively manufactured (AM) metals, efficient computational tools are required to rapidly screen AM microstructures for mechanical integrity. To this end, a deep learning approach is used…
The physics of ferroelectric domain walls is explored using the Bayesian inference analysis of atomically resolved STEM data. We demonstrate that domain wall profile shapes are ultimately sensitive to the nature of the order parameter in…
The datasets presented in this article are related to materials research on hard ferromagnet in TM-Fe-Si (TM=Ti, Zr, Hf, V, Nb, and Ta) ternary systems. The motivation for data collection is based on the research paper entitled "Novel hard…
Crystallization of the amorphous phases into metastable crystals plays a fundamental role in the formation of new matter, from geological to biological processes in nature to synthesis and development of new materials in the laboratory.…
Ferroelectric films usually have phase states and physical properties very different from those of bulk ferroelectrics. Here we propose free-standing ferroelectric-elastic multilayers as a bridge between these two material systems. Using a…
Density Functional Theory (DFT) calculations have been widely used to predict the activity of catalysts based on the free energies of reaction intermediates. The incorporation of the state of the catalyst surface under the electrochemical…
The structural phase transition in hexagonal BaMnO$_3$ occurring at $T_c$=130 K was studied in ceramic samples using electron and X-ray diffraction, second harmonic generation as well as by dielectric and lattice dynamic spectroscopies. The…
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…
Na-ion batteries have emerged as viable candidates for large-scale energy storage applica- tions due to resource abundance and cost advantages. The constraints imposed on their performance and durability, for instance, by complex phase…
Recent studies highlight the scientific importance and broad application prospects of two-dimensional (2D) sliding ferroelectrics, which prevalently exhibit vertical polarization with suitable stackings. It is crucial to understand the…
Real ferroelectric devices operate under mixed and distorted time-varying voltages, yet the standard nucleation-growth frameworks used to interpret ferroelectric switching - most notably the Kolmogorov-Avrami-Ishibashi (KAI) and…
Dielectrics are crucial for technologies like flash memory, CPUs, photovoltaics, and capacitors, but public data on these materials are scarce, restricting research and development. Existing machine learning models have focused on…
An innovative physics-guided learning algorithm for predicting the mechanical response of materials and structures is proposed in this paper. The key concept of the proposed study is based on the fact that physics models are governed by…
We use molecular dynamics simulations to understand the mechanisms of polarization switching in ferroelectric BaTiO$_3$ achieved with external electric field. For tetragonal and orthorhombic ferroelectric phases, we determine the switching…
We present molecular dynamics simulations of a realistic model of an ultrathin film of BaTiO$_3$ sandwiched between short-circuited electrodes to determine and understand effects of film thickness, epitaxial strain and the nature of…
Thermodynamics of ferroelectric materials and their ferroelectric to paraelectric (FE-PE) transitions including those in PbTiO3 is commonly described by the phenomenological Landau theory and more recently by effective Hamiltonian and…