相关论文: Mechanical Response of Pentadiamond: A DFT and Mol…
The thermodynamic stabilities of various phases of the nitrides of the platinum metal elements are systematically studied using density functional theory. It is shown that for the nitrides of Rh, Pd, Ir and Pt two new crystal structures, in…
Phagraphene (PhaG) is a quasi-planar 2D structure composed of $5-6-7$ ring sequence. We have investigated the structural and mechanical properties of phagraphene nanotubes (PhaNTs) through fully atomistic reactive molecular dynamics (MD)…
Recent work has demonstrated microscale compressive plasticity in pulse laser deposited (PLD) amorphous alumina (a-Al2O3). This work explores microscale bending plasticity and fracture behavior of a-Al2O3 films deposited using three…
The deformation behavior of nearly fully pearlitic, bainitic and martensitic steels during severe plastic deformation is summarized in this paper. Despite their significantly different yield stresses and their microstructures, their…
PbTaSe2 is a non-centrosymmetric topological semimetal. In this work we have explored the structural, elastic, mechanical, bonding, electronic, acoustic, thermal, and optical properties of PbTaSe2. The electronic bond structure calculations…
Extreme pressures and temperatures create conditions that allow even hard and brittle materials to deform plastically. Despite extensive research, the upper limits of flow strength, the resistance to plastic flow, remain uncertain, and the…
Based on crystal chemistry considerations and quantum density functional theory ground state calculations, rhombohedral rh-C3 and hexagonal h-C6 carbon allotropes are proposed and energetically calculated as new stable ultra-hard phases…
For materials science, diamond crystals are almost unrivaled for hardness and a range of other properties. Yet, when simply abstracting the carbon bonding structure as a geometric bar-and-joint periodic framework, it is far from rigid. We…
Understanding how structural flexibility affects the properties of metal-organic frameworks (MOFs) is crucial for the design of better MOFs for targeted applications. Flexible MOFs can be studied with molecular dynamics simulations, whose…
Molecular Dynamics simulations have been performed on the orientationally disordered crystal chloroadamantane: a model system where dynamics are almost completely controlled by rotations. A critical temperature T_c = 225 K as predicted by…
Penta-NiN2, a novel pentagonal 2D sheet with potential nanoelectronic applications, is investigated in terms of its lattice thermal conductivity, stability, and mechanical behavior. A deep learning interatomic potential (DLP) is firstly…
Achieving robust room-temperature ferromagnetism in purely organic 2D crystals remains a fundamental challenge, primarily due to antiferromagnetic (AFM) coupling mediated by {\pi}-electron superexchange. Here, we present a mix-topology…
The influence of superheat treatment on the microstructure and dynamic mechanical properties of A357 alloys has been investigated. The study of microstructure was performed by the optical microscope. Dynamic mechanical properties (storage…
The mechanical damping properties of sheet polaroid material have been studied with a physical pendulum. The polaroid samples were placed under the knife-edges of the pendulum, which was operated in free-decay at a period in the vicinity of…
Diamond and diamond-like carbon (DLC) coatings are widely employed for their exceptional mechanical, thermal and chemical properties, but their industrial application is often limited by weak adhesion to metallic substrates. In this work,…
For the study of crystal formation and dynamics we introduce a simple two-dimensional monatomic model system with a parametrized interaction potential. We find in molecular dynamics simulations that a surprising variety of crystals, a…
Mechanical properties of transition metal dichalcogenides (TMDCs) are relevant to their prospective applications in flexible electronics. So far, the focus has been on the semiconducting TMDCs, mostly MoX2 and WX2 (X=S, Se) due to their…
We report on a novel approach to dynamic compression of materials that bridges the gap between previous static- and dynamic- compression techniques, allowing to explore a wide range of pathways in the pressure-temperature space. By…
The structure, dynamics and stability of Fe-Pt nanoparticles have been investigated using DFT-based techniques: total energy calculations and DFT molecular dynamics. The investigated systems included multi-shell and disordered nanoparticles…
Along with high strength, plasticity is what makes metals so widely usable in our material world. Both strength and plasticity properties of a metal are defined by the motion of dislocations - line defects in the crystal lattice that divide…