ABSTRACT As opposed to traditional laboratory testing, Molecular Dynamics (MD) offers an atomistic scale method to estimate the mechanical properties of metals. However, there is limited literature that shows the effect of interatomic potentials when determining mechanical properties. Hence, the present research was conducted to investigate the accuracy of various interatomic potentials in estimating mechanical properties of aluminium. Several types of potentials, including Embedded Atom Method (EAM), Modified EAM (MEAM) and Reactive Force Field (ReaxFF) were compared with available experimental data for pure aluminium to determine the most accurate interatomic potential. A uniaxial tensile test was performed at room temperature using MD simulations for nanoscale aluminium. Results demonstrated that those potentials parameterised with elastic constants at physically realisable temperatures were consistently more accurate. Overall, the Mishin et al. EAM potential was the most accurate when compared to single-crystal experimental values. Regardless of the potential type, the error was significantly higher for those potentials that did not consider elastic constants during development. In brief, the application of the interatomic potentials to estimate mechanical properties of a nanoscale aluminium was investigated.

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多体电位类型和参数化对使用分子动力学预测铝机械性能准确性的影响

摘要 与传统的实验室测试相反，分子动力学 (MD) 提供了一种原子尺度方法来估计金属的机械性能。然而，有限的文献表明在确定机械性能时原子间势的影响。因此，本研究旨在研究各种原子间势在估计铝机械性能方面的准确性。将几种类型的势，包括嵌入原子法 (EAM)、修正 EAM (MEAM) 和反应力场 (ReaxFF) 与可用的纯铝实验数据进行比较，以确定最准确的原子间势。使用纳米级铝的 MD 模拟在室温下进行单轴拉伸试验。结果表明，在物理可实现的温度下用弹性常数参数化的那些势能始终更准确。总的来说，米申等人。与单晶实验值相比，EAM 电位是最准确的。无论电位类型如何，对于那些在开发过程中未考虑弹性常数的电位，误差都显着更高。简而言之，研究了原子间势在估计纳米铝机械性能中的应用。对于那些在开发过程中不考虑弹性常数的势能，误差明显更高。简而言之，研究了原子间势在估计纳米铝机械性能中的应用。对于那些在开发过程中不考虑弹性常数的势能，误差明显更高。简而言之，研究了原子间势在估计纳米铝机械性能中的应用。