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Embedded atom method for elastic constants of iridium binary alloys (at room temperature)
International Journal of Modern Physics C ( IF 1.5 ) Pub Date : 2021-03-18 , DOI: 10.1142/s0129183121500753
T. H. Akande 1 , F. Matthew-Ojelabi 1 , G. S. Agunbiade 1 , O. O. Awe 2
Affiliation  

The elastic constants are paramount to determine the strength of alloys. The elastic constants of M–Ir, M3–Ir, and M–Ir3 where M represents Cu, Au, Ni, Ag, Pt, Al, Pd and Rh were computed at room temperature using the embedded atom method (EAM) and the alloy mixing potentials. The potential parameters of the selected pure metals were fitted to the experimental values to compute some properties of Ni–Al, Ni3–Al, Ni–Al3, Cu–Au, Cu3–Au and Cu–Au3, and by comparing the experimental data with our predictions, the employed potential predicted some results in reasonable agreement to available experimental data with discrepancies in some cases, and these discrepancies linked to the dependence of the computed elastic constants on the fitting parameters. The potential with the metallic parameters was used as alloy parameters in computing the elastic constants, bulk modulus, and the shear modulus of the iridium binary alloy. It was generally observed that, the selected metals improve the ductility of Iridium with the highest value, recorded for Pd–Ir, and consequently the minimum value for Al–Ir, and Rh–Ir which characterized them to be ductile. The balance orders for the binary alloys were provided through the formation enthalpy.

中文翻译:

铱二元合金弹性常数的嵌入原子法(室温)

弹性常数对于确定合金的强度至关重要。的弹性常数–红外,3–Ir 和–Ir 3在哪里代表,,,,,,使用嵌入原子法(EAM)和合金混合电位在室温下计算。将所选纯金属的电位参数拟合到实验值,以计算 Ni-Al、Ni 3 -Al、Ni-Al 3、Cu-Au、Cu 3 -Au 和 Cu-Au 3的一些性质,并且通过将实验数据与我们的预测进行比较,使用的电位预测了一些结果与可用的实验数据在某些情况下存在差异,并且这些差异与计算的弹性常数对拟合参数的依赖性有关。在计算铱二元合金的弹性常数、体积模量和剪切模量时,将具有金属参数的电位用作合金参数。人们普遍观察到,选择的金属提高了铱的延展性,Pd-Ir 记录的值最高,因此 Al-Ir 和 Rh-Ir 的值最小,这表明它们具有延展性。二元合金的平衡顺序是通过形成焓提供的。
更新日期:2021-03-18
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