相关论文: Mechanical Response of Pentadiamond: A DFT and Mol…
Here we use large-scale molecular dynamics (MD) simulations of the high-rate deformation of nanocrystalline tantalum to investigate the processes associated with plastic deformation for strains up to 100%. We use initial atomic…
Clathrates are lightweight, cage-like, fully-sp3 three dimensional (3D) structures that are experimentally-available for several host elements of the IV group. However, carbon clathrates are as yet hypothetical structures. Herein, the…
Ramp compression experiments characterize high-pressure states of matter at temperatures well below those present in shock compression. However, because temperature is typically not directly measured during ramp compression, it is uncertain…
Despite decades of extensive research on mechanical properties of diamond, much remains to be understood in term of plastic deformation mechanisms due to the poor deformability at room temperature. In a recent work in Advanced Materials, it…
The temperature dependence of thermodynamic and mechanical properties of six fcc transition metals (Ni, Cu, Ag, Au, Pt, Rh) and the alloying behavior of Ag-Au and Cu-Ni are studied using molecular dynamics (MD). The structures are described…
New insights into the microscopic origin of itinerant ferromagnetism were recently gained from investigations of electronic lattice models within dynamical mean-field theory (DMFT). In particular, it is now established that even in the…
From crystal chemistry rationale and density functional DFT calculations, novel tetragonal carbon C5 is proposed as simplest ultrahard allotrope with mixed hybrid carbon hybridizations (sp2 - sp3). Novel pentacarbon is identified as…
We have investigated the structural, elastic, electronic, thermophysical, superconducting, and optical properties of ScYH6 under uniform hydrostatic pressures up to 25 GPa, using the density functional theory (DFT) formalism. Most of…
Silicon-based two-dimensional (2D) materials, including well-known silicene, have garnered considerable attention due to their potential in advanced electronic and optoelectronic applications. Here, we introduce a novel 2D silicon variant,…
A computational method is developed for the study of mechanical response and fracture behavior of phase field crystals (PFC), to overcome a limitation of the PFC dynamics which lacks an effective mechanism for describing fast mechanical…
The superior mechanical properties and low density of carbon nanostructures make them promising ballistic protection materials, stimulating investigations on their high-strain-rate behavior. Recent experiments and simulations revealed…
Half metallic ferromagnetic compounds (HMF) are intensively explored for their potential in spintronics application. According to theoretical studies, HMF are those materials where the conduction mechanism is due to one type of spin state,…
Metal meshes have emerged as an important class of flexible transparent electrodes. We report on the characteristics of a new class of asymmetric meshes, tiled using a recently-discovered family of pentagons. Micron-scale meshes were…
Using density functional tight-binding theory, we investigated the elastic properties and deformation and failure behaviors of pristine and defective carbon-phosphide (CP) monolayers subjected to uniform uniaxial tensile strain along…
Two-dimensional (2D) carbon allotropes have drawn significant interest owing to their impressive physical and chemical characteristics. Following graphene's isolation, a wide range of 2D carbon materials has been suggested, each with…
A model of magnetic interactions in the ordered ferromagnetic FePt is proposed on the basis of first-principles calculations of non-collinear magnetic configurations and shown to be capable of explaining recent measurements of magnetic…
Antimony shows promise as a two-dimensional (2D) mono-elemental crystal, referred to as antimonene. When exposed to ambient conditions, antimonene layers react with oxygen, forming new crystal structures, leading significant changes in…
Studying the thermodynamics of the systems produced in ultra-relativistic heavy-ion collisions is crucial in understanding the QCD phase diagram. Recently, a new avenue has opened regarding the implications of large initial angular momentum…
Structural and mechanical properties of amorphous and nanocomposite carbon are investigated using tight-binding molecular dynamics and Monte Carlo simulations. In the case of amorphous carbon, we show that the variation of sp^3 fraction as…
The present work deals with the microstructure and texture evolutions of a TWIP high entropy alloy at various temperatures. Toward this end, the tensile tests were conducted at temperatures ranging from 298 to 873 K under the strain rate of…