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Oxideigenschaften unter verschiedenen Druck- und Temperaturbedingungen – eine molekulardynamische Simulation

Y. Chergui

Zinkoxid-Halbleiter sind aufgrund ihrer Eigenschaften zwischen ionischem und kovalentem Band ein vielversprechendes Material. In dieser Arbeit untersuchen wir Molekulardynamik und dl_poly_4-Software, um das Bandverhalten unter dem Einfluss von Druck und Temperatur zu analysieren. Unser System besteht aus 2916 Atomen in einer Simulationsbox mit den Abmessungen 9x9x9. Der Druckbereich beträgt 0–200 GPa und der Temperaturbereich 300–3000 K. Wir werden die Variation des Abstands zwischen ZnO-Atomen untersuchen. Unsere Ergebnisse stimmen mit den verfügbaren Informationen überein, da unter früheren Bedingungen keine weiteren Daten vorliegen. Dieses Ergebnis ist im Nano- und Makromaßstab von Bedeutung, insbesondere im industriellen Bereich und in der Geophysik. Isotherme und isobare Sammelpraktiken der ZnO-Wurtzit-Phase wurden mithilfe der Methode gleicher atomarer Elemente und unter Verwendung des Buckingham-Potentials untersucht, das langreichweitige Coulomb-, abscheuliche bemerkenswerte und anziehende Streuterme enthält. Zur Durchführung unserer Berechnungen haben wir die dl_poly_4-Programmierung verwendet, unter der die Strategie umgesetzt wird. Wir haben den Einfluss von Temperatur und Spannung auf das Molvolumen in den Bereichen 300–3000  K und 0 – 200 untersucht. GPa. Isothermal-isobaric connections, vacillations, standard errors, balance time, molar volume and its variety versus time are anticipated and dissected. Our outcomes are near accessible trial information and hypothetical outcomes. Boron nitride honeycomb structure is another three-dimensional material like carbon honeycomb, which has been pulled into a lot of consideration because of its exceptional structure and properties. In this paper, the malleable mechanical properties of boron nitride honeycomb structures in the crisscross, rocker and pivotal bearings are learned at room temperature by utilizing atomic elements reenactments. Impacts of temperature and strain rate on mechanical properties are also talked about. As indicated by the noticed elastic mechanical properties, the piezoelectric impact the crisscross way was examined for boron nitride honeycomb structures. The acquired outcomes demonstrated that the disappointment strains of boron nitride honeycomb structures under pliable stacking were up to 0.83, 0.78 and 0.55 in the rocker, crisscross and hub headings, separately, at room temperature. These discoveries demonstrated that boron nitride honeycomb structures have incredible flexibility at room temperature. Besides, temperature significantly affected the mechanical and ductile mechanical properties of boron nitride honeycomb structures, which can be improved by bringing down the temperature within a specific reach. What's more, strain rate influenced the greatest elasticity and disappointment strain of boron nitride honeycomb structures. Besides, because of the novel polarization of boron nitride honeycomb structures, they had a magnificent piezoelectric impact. The piezoelectric coefficient e got from sub-atomic elements was 0.702 C/m2 , which was lower than that of the monolayer boron nitride honeycomb structures, e=0.79 C/m2 . Such amazing piezoelectric properties and disappointment strain distinguished in boron nitride honeycomb structures propose a wide possibility for the use of these new materials in novel nanodevices with ultrahigh ductile mechanical properties and ultralight-weight materials. Boron nitride (BN) has a comparative structure to graphene and shows phenomenal mechanical and electrical properties. The two-dimensional BN films have been effectively stripped out by utilizing micromechanical cleavage. These structures uncover high precious stone quality and naturally visible congruity. BN nanobelts are manufactured by a straightforward ZnS nanoribbon templating technique and have great optical properties. The wide utilization of two-dimensional materials in different fields has pulled into light of a legitimate concern for various exploration bunches in three-dimensional materials. A tale boron nitride honeycomb (BNHC) structure comprising crisscross edged BN nanosheets is proposed by Wu et al. also, they affirmed basic solidness of this material. Specifically,carbon honeycomb (CHC) structures which are like BNHCs, have been effectively manufactured. These honeycomb structures can be utilized for putting away various gases and fluids as well as a lattice for new composite materials. Since the main report by Wang et al. on a model nanogenerator dependent on zinc oxide nanowires, piezoelectric nanomaterials have gotten broad consideration. It has been discovered that BN has a place with the piezoelectric materials and shows great piezoelectric impact. The piezoelectric impact implies that when an outer weight is applied to a piezoelectric material, a potential contrast is created on the outside of the material. On the other hand, a piezoelectric material misshapes when an outer electric field is applied to it. The substance is that when weight is misused to a piezoelectric material, the non-centrosymmetric particles inside the precious stone begins to be energized and results in a likely distinction. Inferable from the synchronous ownership of piezoelectricity and semiconductor properties, the piezopotential made in the precious stone strongly affects the transporter transport at the interface/intersection. The piezoelectric potential created by the mechanical mishapening of a piezoelectric material can be utilized as the entryway voltage to change the transporter transmission qualities and subsequently improves the presentation of photovoltaic gadgets, for example, nanosensors, nanogenerators, nanotransistors, etc. As per the thickness utilitarian hypothesis (DFT) counts, it is discovered that BN nanosheets display more grounded piezoelectric coupling than customary massive Wurtzite structures. The piezoelectric impact of BNHC structures has been dissected by utilizing a blend of limited component and sub-atomic elements reenactments and studies have demonstrated that BNHC structures give a decent piezoelectric impact and piezopotential properties which can be effectively changed by directing the grid steadily. Since mechanical properties of a material simply influence its application in different fields, thus, it is important to examine this significant boundary. There are numerous investigations on the mechanical properties of BN nanotubes, for instance, the flexible properties of an individual multi-divider BN nanotube is resolved tentatively and the outcomes affirm that these nanotubes are exceptionally translucent with not many deformities. Additionally, mechanical properties of monolayer frameworks of honeycomb structures are examined by utilizing a condition of state (EOS). The results indicate that graphene is the most elastic, followed by BN films and both materials have considerable strength. Inspired by the excellent mechanical properties and wide applications of 2D materials, such as BN nanosheets and graphene, it is reasonable to build three-dimensional materials with excellent mechanical properties.Some studies have shown that mechanical properties of CHC structures bear a strong cell-size effect and anisotropy.