Related papers: Database Construction for Two-Dimensional Material…
A probabilistic discrete model for 2D protein crystal growth is presented. This model takes into account the available space and can describe growing processes of different nature due to the versatility of its parameters which gives the…
We present a symmetry-based exhaustive approach to explore the structural and compositional richness of two-dimensional materials. We use a ``combinatorial engine'' that constructs potential compounds by occupying all possible Wyckoff…
Soft interfaces formed by lipid membranes are fundamental to living cells, synthetic cells, and membrane-based soft materials. However, a quantitative framework linking molecular organization with nonlinear interfacial mechanics remains…
3D geometric information is essential for manipulation tasks, as robots need to perceive the 3D environment, reason about spatial relationships, and interact with intricate spatial configurations. Recent research has increasingly focused on…
Controlling the morphology of two-dimensional (2D) transition metal dichalcogenides (TMDs) plays a key role in their applications. Although chemical vapor deposition can achieve wafer-scale growth of 2D TMDs, a comprehensive theoretical…
With many fantastic properties, memristive devices have been proposed as top candidate for next-generation memory and neuromorphic computing chips. Significant research progresses have been made in improving performance of individual…
The growth and exfoliation of two-dimensional (2D) materials have led to the creation of edges and novel interfacial states at the juncture between crystals with different composition or phases. These hybrid heterostructures (HSs) can be…
Research on 2D materials has achieved significant milestones and fuelled a rapidly growing industrial sector. This progress, however, is accompanied by challenges in reproducibility, arising from the atomic thinness, fragility, and…
In this work, an approach to generate radial interfaces is presented. A radial network recursively obtained is used to implement discrete model rules designed originally for the investigation in flat substrates. In order to test the…
Materials databases built from calculations based on density functional approximations play an important role in the discovery of materials with improved properties. Most databases thus constructed rely on the generalized gradient…
The successful exfoliation of graphene from graphite has brought significant attention to predicting new two-dimensional (2D) materials that can be realized experimentally. As a consequence, first-principles studies of novel 2D materials…
Forming a hetero-interface is a materials-design strategy that can access an astronomically large phase space. However, the immense phase space necessitates a high-throughput approach for optimal interface design. Here we introduce a…
Cellular solids and micro-lattices are a class of lightweight architected materials that have been established for their unique mechanical, thermal, and acoustic properties. It has been shown that by tuning material architecture, a…
Assembly of colloidal particles on fluid interfaces is a promising technique for synthesizing two-dimensional micro-crystalline materials useful in fields as diverse as biomedicine1, materials science2, mineral flotation3 and food…
Machine learning models can assist with metamaterials design by approximating computationally expensive simulators or solving inverse design problems. However, past work has usually relied on black box deep neural networks, whose reasoning…
The combination of two-dimensional (2D) materials into vertical heterostructures has emerged as a promising path to designer quantum materials with exotic properties. Here, we extend this concept from inorganic 2D materials to 2D…
Emerging classical and quantum device concepts demand precise spatial control over the optoelectronic properties of two-dimensional (2D) materials, but deterministic engineering via local multiaxial strain distributions remains challenging.…
A key challenge for computational discovery of electrocatalytic materials is the reliable prediction of thermodynamic stability in aqueous environment and under different electrochemical conditions. In this work, we first evaluate the…
The evolution of interfaces is intrinsic to many physical processes ranging from cavitation in fluids to recrystallization in solids. Computational modeling of interface motion entails a number of challenges, many of which are related to…
Twinning is an important deformation mode in plastically deformed hexagonal close-packed materials. The extremely high twin growth rates at the nanoscale make atomistic simulations an attractive method for investigating the role of…