Modeling and simulations for 2D materials: a ReaxFF perspective
Recent advancements in the field of two-dimensional (2D) materials have led to the
discovery of a wide range of 2D materials with intriguing properties. Atomistic-scale …
discovery of a wide range of 2D materials with intriguing properties. Atomistic-scale …
Advanced strategies for the synthesis and modulation of 2D layered heterostructures for energy conversion and storage applications
Two-dimensional heterostructures (2D HSs) are popular candidates for use in sustainable
energy conversion and storage applications through the synergetic combination of …
energy conversion and storage applications through the synergetic combination of …
Growth and defect formation mechanism of CVD-prepared SiC coatings based on cross-scale simulation
X Wang, H Li, H Liu, K Cao, S Xia, Y Zhong… - Chemical Engineering …, 2024 - Elsevier
The high quality and efficient production of third-generation semiconductor materials has
recently been a hot research topic. At the same time, the substrate material properties could …
recently been a hot research topic. At the same time, the substrate material properties could …
Combined Experimental and Computational Insight into the Role of Substrate in the Synthesis of Two-Dimensional WSe2
Synthesis of large-area transition-metal dichalcogenides (TMDs) with controlled orientation
is a significant challenge to their industrial applications. Substrate plays a vital role in …
is a significant challenge to their industrial applications. Substrate plays a vital role in …
A Modified Embedded-Atom Method Potential for a Quaternary Fe-Cr-Si-Mo Solid Solution Alloy
Ferritic-martensitic steels, such as T91, are candidate materials for high-temperature
applications, including superheaters, heat exchangers, and advanced nuclear reactors …
applications, including superheaters, heat exchangers, and advanced nuclear reactors …
Two-dimensional molecular crystal Sb2O3 for electronics and optoelectronics
As a two-dimensional (2D) inorganic molecular van der Waals crystal, Sb 2 O 3 has been
widely recognized as an excellent dielectric and encapsulation material due to its wide …
widely recognized as an excellent dielectric and encapsulation material due to its wide …
A Phase-Field Model for In-Space Manufacturing of Binary Alloys
The integrity of the final printed components is mostly dictated by the adhesion between the
particles and phases that form upon solidification, which is a major problem in printing …
particles and phases that form upon solidification, which is a major problem in printing …
Assessment of wafer scale MoS 2 atomic layers grown by metal–organic chemical vapor deposition using organo-metal, organo-sulfide, and H 2 S precursors
Transition Metal Dichalcogenides (TMDs) are a unique class of materials that exhibit
attractive electrical and optical properties which have generated significant interest for …
attractive electrical and optical properties which have generated significant interest for …
Simulation-Based Investigation of Curtain Gas Effect on Metal-Organic Chemical Vapor Deposition Growth of Two-Dimensional Transition Metal Dichalcogenides
This study examines the impact of curtain gas flow on metal-organic chemical vapor
deposition (MOCVD) growth of two-dimensional (2D) transition metal dichalcogenides using …
deposition (MOCVD) growth of two-dimensional (2D) transition metal dichalcogenides using …
Two-dimensional diamond-diamane from graphene precursor with tilt grain boundaries: Thermodynamics and kinetics
We delve into the kinetics of intricate phase transformation of graphene to atomically thin
diamond, ie, diamane, to uncover the role of grain boundary (GB) type and configuration in …
diamond, ie, diamane, to uncover the role of grain boundary (GB) type and configuration in …