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Mechanical properties and stabilities of g-ZnS monolayers

机译:g-ZnS单层的力学性能和稳定性

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We investigate the mechanical properties and stabilities of the planar graphene-like zinc sulfide (g-ZnS) monolayers under various large strains using electronic structure calculations. The g-ZnS has a low inplane stiffness, about 1/8 of that of graphene. The potential profiles and the stress-strain curves indicate that the free standing g-ZnS monolayers can sustain large tensile strains, up to 0.16, 0.22, and 0.19 for armchair, zigzag, and biaxial deformations, respectively. However, both the strength and flexibility are reduced compared to graphene-like zinc oxide monolayers. The third, fourth, and fifth order elastic constants are indispensable for accurate modeling of the mechanical properties under strains larger than 0.02, 0.04, and 0.08 respectively. The second order elastic constants, including in-plane stiffness, are predicted to monotonically increase with pressure, while the trend in the Poisson ratio is reversed. Our results imply that g-ZnS monolayers are mechanically stable under various large strains. The elastic limits provide a safe-guide for strain-engineering the g-ZnS based electronics.
机译:我们使用电子结构计算研究了在各种大应变下平面石墨烯状硫化锌(g-ZnS)单层的力学性能和稳定性。 g-ZnS的面内刚度低,约为石墨烯的1/8。势能曲线和应力-应变曲线表明,独立式g-ZnS单层可以承受较大的拉伸应变,对于扶手椅形,锯齿形和双轴形变形分别达到0.16、0.22和0.19。但是,与类似石墨烯的氧化锌单层相比,强度和柔韧性都降低了。对于分别分别大于0.02、0.04和0.08的应变,要精确建模机械性能,三阶,四阶和五阶弹性常数必不可少。预测包括面内刚度在内的二阶弹性常数会随压力单调增加,而泊松比的趋势则相反。我们的结果表明,g-ZnS单层在各种大应变下机械稳定。弹性极限为基于g-ZnS的电子产品进行应变工程设计提供了安全指南。

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