Modified embedded-atom method interatomic potentials for Al-Cu, Al-Fe and Al-Ni binary alloys: From room temperature to melting point
Modified embedded-atom method interatomic potentials for Al-Cu, Al-Fe and Al-Ni binary alloys: From room temperature to melting point
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DOI：
10.1016/j.commatsci.2021.110902
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发表时间：
2021-10-08
影响因子：
3.3
通讯作者：
Zaeem，Mohsen Asle
中科院分区：
文献类型：
--
作者：
Mahata，Avik;Mukhopadhyay，Tanmoy;Zaeem，Mohsen Asle
采用二次近邻修正嵌入原子法（2NN-MEAM）计算了二元铝合金从室温到熔点的原子间相互作用势。本文研究的二元合金为Al-Cu、Al-Fe和Al-Ni。基于扰动方法对潜在参数进行敏感性和不确定性分析。敏感性分析的结果表明，一些MEAM参数相互依赖地影响所有MEAM模型输出，允许定义一个有序的校准程序，以目标特定的MEAM输出。使用这些2NN-MEAM原子间相互作用势，进行分子动力学（MD）模拟，以计算低温和高温性能，如稳定相和不稳定金属间化合物的形成能，晶格参数，弹性常数，热膨胀系数，固体的形成焓，液体混合焓和液相线温度在很宽的组成范围内。计算结果与第一性原理计算和实验数据进行了比较，表明2NN-MEAM原子间相互作用势具有较高的精度。此外，Al二元合金的液相线温度进行比较，由CALPHAD方法确定的相图。
Second nearest neighbor modified embedded-atom method (2NN-MEAM) interatomic potentials are developed for binary aluminum (Al) alloys applicable from room temperature to the melting point. The binary alloys studied in this work are Al-Cu, Al-Fe and Al-Ni. Sensitivity and uncertainty analyses are performed on potential parameters based on the perturbation approach. The outcome of the sensitivity analysis shows that some of the MEAM parameters interdependently influence all MEAM model outputs, allowing for the definition of an ordered calibration procedure to target specific MEAM outputs. Using these 2NN-MEAM interatomic potentials, molecular dynamics (MD) simulations are performed to calculate low and high-temperature properties, such as the formation energies of stable phases and unstable intermetallics, lattice parameters, elastic constants, thermal expansion coefficients, enthalpy of formation of solids, liquid mixing enthalpy, and liquidus temperatures at a wide range of compositions. The computed data are compared with the available first principle calculations and experimental data, showing high accuracy of the 2NN-MEAM interatomic potentials. In addition, the liquidus temperature of the Al binary alloys is compared to the phase diagrams determined by the CALPHAD method.