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Mechanical properties and thermal stability of ultrathin molybdenum nanowires

机译：超薄钼纳米线的力学性能和热稳定性

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摘要

The most stable structures of three ultrathin molybdenum (Mo) nanowires were predicted by the simulated annealing basin-hopping method (SABH) with the penalty algorithm. The predicted structures of Mo nanowires indicate that, at this small scale, they do not possess the BCC configuration found in bulk Mo material. Mechanical properties including the Young's modulus, yielding stress, and strength of these wires were determined by a tensile test after the analysis of the stress-strain profiles. In addition, in order to understand the feasibility of application of these Mo nanowires in nano-devices, their thermal stability was also investigated at room temperature (300 K) by MD simulation.
机译：采用惩罚退火算法，通过模拟退火池跳跃法（SABH）预测了三根超薄钼（Mo）纳米线的最稳定结构。 Mo纳米线的预测结构表明，在这种小规模的情况下，它们不具有在块状Mo材料中发现的BCC构型。这些线的机械性能包括杨氏模量，屈服应力和强度，是在分析应力-应变曲线后通过拉伸试验确定的。另外，为了理解这些钼纳米线在纳米器件中应用的可行性，还通过MD模拟研究了它们在室温（300 K）下的热稳定性。

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