相关论文: ConfPred: A layered intergrowth structure predicti…

Autonomous materials discovery with desired properties is one of the ultimate goals for materials science, and the current studies have been focusing mostly on high-throughput screening based on density functional theory calculations and…

Two-dimensional materials can stabilize crystal structures that are absent from their bulk counterparts, offering opportunities for materials design. Here, we report the synthesis of a previously unknown hexagonal Fe$_2$S$_2$ single layer…

Phase-field models accurately simulate microstructure evolution, but their dependence on solving complex differential equations makes them computationally expensive. This work achieves a significant acceleration via a novel deep…

We have synthesized four iron-based oxyarsenide superconductors Rb$Ln_2$Fe$_4$As$_4$O$_2$ ($Ln$ = Sm, Tb, Dy and Ho) resulting from the intergrowth of RbFe$_2$As$_2$ and $Ln$FeAsO. It is found that the lattice match between RbFe$_2$As$_2$…

A collection of thin structures buckle, bend, and bump into each-other when confined. This contact can lead to the formation of patterns: hair will self-organize in curls; DNA strands will layer into cell nuclei; paper, when crumpled, will…

Integrated Computational Materials Engineering (ICME) aims to accelerate optimal design of complex material systems by integrating material science and design automation. For tractable ICME, it is required that (1) a structural feature…

Design and analysis of inelastic materials requires prediction of physical responses that evolve under loading. Numerical simulation of such behavior using finite element (FE) approaches can call for significant time and computational…

Evaluating the mechanical response of fiber-reinforced composites can be extremely time consuming and expensive. Machine learning (ML) techniques offer a means for faster predictions via models trained on existing input-output pairs and…

Understanding the relationship between colloidal building block shape and self-assembled material structure is important for the development of novel materials by self-assembly. In this regard, colloidal superballs are unique building…

Two-dimensional (2D) materials have been studied extensively as monolayers 1-5, vertical or lateral heterostructures 6-8. To achieve functionalization, monolayers are often patterned using soft lithography and selectively decorated with…

The large-scale search for high-performing candidate 2D materials is limited to calculating a few simple descriptors, usually with first-principles density functional theory calculations. In this work, we alleviate this issue by extending…

Computational prediction of stable crystal structures has a profound impact on the large-scale discovery of novel functional materials. However, predicting the crystal structure solely from a material's composition or formula is a promising…

For two-component assemblies, an inherent structure diagram (ISD) is the relationship between set inter-subunit energies and the types of kinetic traps (inherent structures) one may obtain from those energies. It has recently been shown…

The search for new superconducting materials has been spurred on by the discovery of iron-based superconductors whose structure and composition is qualitatively different from the cuprates. The study of one such material,…

We present a method for density-functional modeling of metallic overlayers grown on metallic supports. It offers a tool to study nanostructures and combines the power of self-consistent pseudopotential calculations with the simplicity of a…

Ever since the discovery of high-Tc superconductivity in layered cuprates, the roles that individual layers play have been debated, due to difficulty in layer-by-layer characterization. While there is similar challenge in many Fe-based…

Intermetallic compounds possess unique atomic arrangements that often lead to exceptional material properties, but their extreme brittleness usually causes fracture at a limited strain of less than 1% and prevents their practical use.…

We report the design, synthesis, crystal structure, and physical properties of a layered intergrowth compound, Eu$_2$CuMn$_2$P$_3$. The structure of Eu$_2$CuMn$_2$P$_3$ features an alternating arrangement of hexagonal EuCuP block layers and…

We demonstrate that the layered room temperature ferromagnet Fe7Se8 and the topological insulator Bi2Se3 form crystallographically oriented bulk composite intergrowth crystals. The morphology of the intergrowth in real space and reciprocal…

We present our findings of a large-scale screening for new synthesizable materials in five M-Sn binaries, M = Na, Ca, Cu, Pd, and Ag. The focus on these systems was motivated by the known richness of M-Sn properties with potential…