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Grain boundaries (GBs) can critically influence the microstructural evolution and various materials properties. However, a fundamental understanding of GBs in high-entropy alloys (HEAs) is lacking because of the complex couplings of the…
The formation of two-dimensional metal-organic frameworks (MOFs) on an inert surface of a topological insulator (TI) is a pathway to engineer quantum materials with exotic properties. MOFs featuring ferromagnetically coupled metal atoms are…
Accelerating the design of materials with targeted properties is one of the key materials informatics tasks. The most common approach takes a data-driven motivation, where the underlying knowledge is incorporated in the form of…
Metal-organic frameworks (MOFs) exhibit great promise for CO2 capture. However, finding the best performing materials poses computational and experimental grand challenges in view of the vast chemical space of potential building blocks.…
This study introduces a language transformer-based machine learning model to predict key mechanical properties of high-entropy alloys (HEAs), addressing the challenges due to their complex, multi-principal element compositions and limited…
Metal-organic frameworks (MOFs) provide a versatile and tailorable material platform that embody many desirable attributes for photocatalytic water-splitting. The approach taken in this study was to use Density Functional Theory (DFT) to…
We developed new modified embedded-atom method (MEAM) interatomic potentials for the Mg-Al alloy system using a first-principles method based on density functional theory (DFT). The materials parameters, such as the cohesive energy,…
The large number of possible structures of metal-organic frameworks (MOFs) and their limitless potential applications has motivated molecular modelers and researchers to develop methods and models to efficiently assess MOF performance. Some…
Discovering novel high-entropy alloys (HEAs) with desirable properties is challenging due to the vast compositional space and complex phase formation mechanisms. Efficient exploration of this space requires a strategic approach that…
This study explores Ti-containing complex concentrated alloys (CCAs) within the AlMoNbTiZr system, focusing on compositions located in regions of the Bo-Md diagram characterized by low bond order (Bo) and d-orbital energy level (Md). Four…
Discovery of material properties at extremes, which are essential for high energy density physics development, requires the most advanced experimental facilities, theories, and computations. Nowadays it is possible to model properties of…
This paper presents the first implementation of a coupling between advanced wave function theories and molecular density functional theory (MDFT). This method enables the modeling of solvent effect into quantum mechanical (QM) calculations…
The discovery of Metal-Organic Frameworks (MOFs) with application-specific properties remains a central challenge in materials chemistry, owing to the immense size and complexity of their structural design space. Conventional computational…
Accurate modeling in the warm dense matter regime is a persistent challenge with the most detailed models such as quantum molecular dynamics and path integral Monte Carlo being immensely computationally expensive. Density functional theory…
This chapter presents an innovative framework for the application of machine learning and data analytics for the identification of alloys or composites exhibiting certain desired properties of interest. The main focus is on alloys and…
High-entropy alloys are extensively studied due to their very promising properties. However manufacturing methods currently used to prepare HEAs are complicated, costly, and likely non-industrially scalable processes. This limits their…
Aims. The goal of this work is to devise a description of the enrichment process in large-scale structure that explains the available observations and makes predictions for future measurements. Methods. We took a spartan approach to this…
Traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis (OB). For atoms with complicated shell structures, a large OB is needed to saturate all the…
Under plastic flow, multi-element high/medium-entropy alloys (HEAs/MEAs) commonly exhibit complex intermittent and collective dislocation dynamics owing to inherent lattice distortion and atomic-level chemical complexities. Using atomistic…
The bottleneck of alloy design for powder-based additive manufacturing (AM) resides in customized powder production - an expensive and time-consuming process hindering the rapid closed-loop design iterations. This study analyzed an…