RESUMEN
Two-dimensional (2D) metal dinitrides have attracted increasing attention because of their diverse geometry configurations and extraordinary properties. Using the particle swarm optimization (PSO)-based global structure search method combined with first principles calculations, we have identified 2D metal dinitride MN2 (M = Pd, Pt) sheets containing N2 dimers, penta-MN2, which are planar and composed entirely of pentagons. These pentagonal sheets are not only dynamically, thermally and mechanically stable, but also energetically more favorable over the experimentally synthesized pyrite MN2 monolayers. In particular, penta-PtN2 can withstand a temperature as high as 2000 K, showing its potential as a refractory material. In addition, due to its unique atomic configuration, penta-MN2 exhibits intriguing electronic properties. Penta-PdN2 is metallic, while penta-PtN2 is semiconducting with a direct band gap of 75 meV and an ultrahigh carrier mobility. This study expands the family of 2D metal nitrides, and provides new insight into finding new materials using a reliable structure search algorithm rather than chemical and physical intuition.
RESUMEN
Going beyond conventional hexagonal sheets, pentagonal 2D structures are of current interest due to their novel properties and broad applications. Herein, for the first time, we study a ternary pentagonal BCN monolayer, penta-BCN, which exhibits intrinsic piezoelectric properties. Based on state-of-the-art theoretical calculations, we find that penta-BCN is stable mechanically, thermally, and dynamically and has a direct band gap of 2.81 eV. Due to its unique atomic configuration with noncentrosymmetric and semiconducting features, penta-BCN displays high spontaneous polarization of 3.17 × 10-10 C/m and a prominent piezoelectricity with d21 = 0.878 pm/V, d22 = -0.678 pm/V, and d16 = 1.72 pm/V, which are larger than those of an h-BN sheet and functionalized pentagraphene. Since B, C, and N are rich in resources, light in mass, and benign to the environment, the intrinsic polarization and piezoelectricity make the penta-BCN monolayer promising for technological applications. This study expands the family of 2D pentagonal structures with new features.
RESUMEN
Natural Gas Hydrate (NGH) develops and exists in pores of soil sediments under deep seabed and permafrost regions. A cavitation jet is an efficient method of rock breaking, especially for soft hydrate sediment erosion. This paper presents an experimental apparatus that was developed to synthesize NGH and hydrate-bearing sediments and analyze the drilling efficiency of the cavitation jet. The visualization study of fluid flow and breaking mechanism can be conducted over a temperature range varying from -20 °C to 100 °C and up to a maximum confining pressure of 20 MPa. This apparatus is mainly composed of the pressure control and injection system, the cooling system, the cavitation system, and the reaction vessels into which the lab-fabricated temperature/pressure/resistivity sensor probe is inserted. The basic principles of this apparatus are discussed, and a series of experiments were performed to verify that the cavitating jet can be practically applied in the exploitation of NGH reservoirs.