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Embedded atom method for elastic constants of iridium binary alloys (at room temperature)
International Journal of Modern Physics C ( IF 1.228 ) Pub Date : 2021-03-18 , DOI: 10.1142/s0129183121500753
T. H. Akande, F. Matthew-Ojelabi, G. S. Agunbiade, O. O. Awe

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:

铱原子二元合金的弹性常数的嵌入式原子方法(在室温下)

弹性常数对于确定合金强度至关重要。的弹性常数中号–Ir, 中号3–Ir和 中号–Ir 3在哪里中号 代表 在室温下使用嵌入原子法(EAM)和合金混合电位计算出Mg。将所选纯金属的潜在参数与实验值拟合,以计算Ni–Al,Ni 3 –Al,Ni–Al 3,Cu–Au,Cu 3 –Au和Cu–Au 3的某些性能,并通过将实验数据与我们的预测进行比较,在某些情况下,所利用的潜力预测的某些结果与可用的实验数据存在合理的一致性,并且在某些情况下存在差异,这些差异与计算出的弹性常数对拟合参数的依赖性有关。具有金属参数的电势用作合金参数,用于计算铱二元合金的弹性常数,体积模量和剪切模量。通常观察到,选定的金属可提高铱的延展性,其最高值记录在Pd–Ir上,因此,Al–Ir和Rh–Ir的最小值表明其具有延展性。通过形成焓提供了二元合金的平衡顺序。

更新日期:2021-03-19
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