Related papers: Microstructural and compositional design principle…
Elastic properties of Ti based \beta-alloy were studied by the method of the model structure first principle calculations. Concentrational dependence of Young modulus for the binary \beta-alloy Ti-Nb was discovered. It is shown that…
The growing need for structural materials with strength, mechanical stability, and durability in extreme environments is driving the development of high entropy alloys. These are materials with near equiatomic mixing of five or more…
We propose machine learning (ML) models to predict the electron density -- the fundamental unknown of a material's ground state -- across the composition space of concentrated alloys. From this, other physical properties can be inferred,…
The structural phase transitions and the fundamental band gaps of Mg(x)Zn(1-x)O alloys are investigated by detailed first-principles calculations in the entire range of Mg concentrations x, applying a multiple-scattering theoretical…
Magnetic order is a fundamental property of materials, governing collective behavior and enabling a broad range of functionalities. Yet magnetic structure remains difficult to determine: experiments are costly and specialized, while…
Phase equilibria in the Al-Ti-Nb-Zr-Ta refractory complex concentrated alloy system were investigated using a high throughput experimental approach. A pseudo-ternary section of the quinary compositional space was prepared by a honeycomb…
High-throughput computational materials design promises to greatly accelerate the process of discovering new materials and compounds, and of optimizing their properties. The large databases of structures and properties that result from…
A recently developed dynamical mean-field theory in the iterated perturbation theory approximation was used as a basis for construction of the "first principles" calculation scheme for investigating electronic structure of strongly…
Thin films are ubiquitous in modern technology and highly useful in materials discovery and design. For achieving optimal extrinsic properties their microstructure needs to be controlled in a multi-parameter space, which usually requires a…
Microstructure often dictates materials performance, yet it is rarely treated as an explicit design variable because microstructure is hard to quantify, predict, and optimize. Here, we introduce an image centric, closed-loop framework that…
Composites are ideally suited to achieve desirable multifunctional effective properties since the best properties of different materials can be judiciously combined with designed microstructures. Here we establish cross-property relations…
Nano- and microplastics are a growing threat for the environment, especially in aqueous habitats. For assessing the influence on the ecosystem and possible solution strategies, it is necessary to investigate the fate of microplastics (MP)…
Al-Mg-Si alloys are utilized in large scale electrical conduction applications thanks to their low density, high strength, and low electrical resistivity. The alloying elements, Mg and Si, are introduced to improve the mechanical strength;…
Materials properties depend strongly on chemical composition, i.e., the relative amounts of each chemical element. Changes in composition lead to entirely different chemical arrangements, which vary in complexity from perfectly ordered…
The relaxed micromorphic model is a generalized continuum model that is well-posed in the space $X = [H^1]^3 \times [H(\textrm{curl})]^3$. Consequently, finite element formulations of the model rely on $H^1$-conforming subspaces and…
This study presents a computationally efficient framework for accelerated alloy discovery that uses the non-interacting electron density to capture intrinsic structure-property relationships in refractory high-entropy alloys (HEAs). Unlike…
Microplastics contamination is one of the most rapidly growing research topics. However, monitoring microplastics contamination in the environment presents both logistical and statistical challenges, particularly when constrained resources…
A multiscale (micro-to-macro) analysis is proposed for the prediction of the finite strain behavior of composites with hyperelastic constituents and embedded localized damage. The composites are assumed to possess periodic microstructure…
The computational cost of traditional first-principles method quickly becomes prohibitively expensive as the number of atoms increases. This challenge is further amplified by the need to evaluate finite-temperature properties with Monte…
The inter-molecular structure of semidilute polymer solutions is studied theoretically. The low density limit of a generalized Ornstein-Zernicke integral equation approach to polymeric liquids is considered. Scaling laws for the…