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Microstructural, electronic, and mechanical properties of Al4La and Al4Sm intermetallics: An experimental and first-principles calculations
Physica B: Condensed Matter ( IF 2.8 ) Pub Date : 2021-01-18 , DOI: 10.1016/j.physb.2021.412853
Zhi Hu , Huiping Tang , Zheng Yin , Mengting Xu , Hong Yan , Chao Luo , Honggun Song

The crystal structure, elastic properties, and electronic structure of Al4La and Al4Sm intermetallics were systematically studied by both experimental (SEM, EDS, and nano-indentation) and theoretical methods (first-principle calculations). The microstructure of Al-10% La/Sm alloy exhibited a continuous reticular structure containing intermetallics with long needle-like shapes. The calculated lattice constants of Al4La and Al4Sm intermetallics were obtained through structural optimization and agreed with the results obtained by Rietveld refinement with an error of <12.6%. The difference in the calculated and experimental Young's module of Al4La and Al4Sm was less than 7.3%. Further analysis of the elastic constants indicated that Al4La has great plasticity and stiffness than Al4Sm, while Al4Sm showed a more anisotropic Young's modulus. Besides, Al4La is found to perform better than Al4Sm in plasticity and rigidity.



中文翻译:

Al 4 La和Al 4 Sm金属间化合物的微观结构,电子和力学性能:实验和第一性原理计算

通过实验(SEM,EDS和纳米压痕)和理论方法(第一性原理计算),系统地研究了Al 4 La和Al 4 Sm金属间化合物的晶体结构,弹性性能和电子结构。Al-10%La / Sm合金的显微组织呈现出连续的网状结构,其中包含长针状形状的金属间化合物。通过结构优化获得了计算得出的Al 4 La和Al 4 Sm金属间化合物的晶格常数,并与Rietveld精炼获得的结果相符,误差小于12.6%。Al 4 La和Al 4的杨氏模量与实验值的差异Sm小于7.3%。弹性常数的进一步分析表明,Al 4 La具有比Al 4 Sm更大的可塑性和刚度,而Al 4 Sm具有更高的各向异性杨氏模量。此外,发现Al 4 La在塑性和刚性方面比Al 4 Sm更好。

更新日期:2021-01-18
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