相关论文: Theory of transformation-mediated twinning

Monolayer Transition Metal Dichalcogenides (TMDCs) are promising candidates for quantum technologies, such as quantum dots, because they are truly two-dimensional semiconductors with a direct band gap. In this work, we analyse theoretically…

Deformation twinning and martensitic transformations are displacive transformations; they are defined by high speed collective displacements of the atoms, the existence of a parent/daughter orientation relationship, and plate or lath…

Titanium alloys are widely used in aerospace, biomedical, and energy applications owing to their high specific strength, corrosion resistance, and biocompatibility. Among them, $\alpha$-titanium alloys with a hexagonal close-packed (hcp)…

Controlling magnetic order on ultrafast timescales, driven by spintronic and recording applications, is one of the main directions of current research in magnetism. Despite major advances in understanding the temporal evolution of magnetic…

Materials such as magnetic shape-memory alloys possess an intrinsic coupling between material's magnetisation and mechanical deformation. These materials also undergo structural phase transitions, with phase boundaries separating different…

We use molecular dynamics to study mechanism of deformation twinning of $\beta$-1,3,5,7-tetranitro-1,3,5,7-tetrazocane ($\beta$-HMX) in the $P2_1/n$ space group setting for the twin system specified by $K_1=(101)$,…

Cross-plane thermal conductivity in homogeneous transition metal dichalcogenides (TMDs) exhibits a strong dependence on twist angle, originating from atomic reconstruction within moir\'e superlattices. This reconstruction redistributes…

A major challenge in condensed matter physics is integrating topological phenomena with correlated electron physics to leverage both types of states for next-generation quantum devices. Metal-insulator transitions (MITs) are central to…

Topological transition of the iso-frequency contour (IFC) from a closed ellipsoid to an open hyperboloid, will provide unique capabilities for controlling the propagation of light. However, the ability to actively tune these effects remains…

We report results of large-scale molecular-dynamics (MD) simulations of dynamic deformation under biaxial tensile strain of pre-strained single-crystalline nanometer-scale-thick face-centered cubic (fcc) copper films. Our results show that…

Zirconium alloys are used in the nuclear industry as structural materials, and can be subject to high strain rate loading conditions during forming and in the case of a reactor accident. In this context, the relationship between strain rate…

High-entropy alloys (HEA) form solid solutions with large chemical disorder and excellent mechanical properties. We investigate the origin of HEA strengthening in face-centered cubic (FCC) single-phase HEAs through molecular dynamics…

One of the main material properties altered by rare earth additions in magnesium alloys is texture, which can be specifically adjusted to enhance ductility and formability. The current study aims at illuminating the texture selection…

This paper describes atomistic simulations of deformation and fracture of Al reinforced with carbon nanotubes (CNTs). We use density functional theory (DFT) to understand the energetics of Al-graphene interfaces and gain reference data for…

The dielectric properties of metamaterials consisting of periodically arranged metallic nanoparticles of spherical shape are calculated by rigorously solving Maxwell's equations. Effective dielectric functions are obtained by comparing the…

Transition metal dichalcogenides (TMDs) are two-dimensional (2D) materials with remarkable electrical, optical and chemical properties. One promising strategy to tailor TMD properties of TMDs is to create alloys through dopant-induced…

Thermoelectrics (TE) materials manifest themselves in direct conversion of temperature differences to electric power and vice versa. Despite remarkable advances have been achieved in the past decades for various TE systems, the energy…

Carbon nanotube (CNT) fibres are firmly established as a new high-performance fibre, but their tensile mechanical properties remain a relatively small fraction of those of the constituent CNTs. Clear structure-property relations and…

The ability to extract materials just a few atoms thick has led to discovery of graphene, monolayer transition metal dichalcogenides (TMDs), and other important two-dimensional materials. The next step in promoting understanding and utility…

Two-dimensional (2D) semiconductors are likely to dominate next-generation electronics due to their advantages in compactness and low power consumption. However, challenges such as high contact resistance and inefficient doping hinder their…