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富钯[化学式:见原文]-钯硅合金中磁性和拓扑结构的从头算研究。

Ab initio studies of magnetism and topology in solid Pd-rich [Formula: see text]-PdSi alloys.

作者信息

Rodríguez Isaías, Valladares Renela M, Valladares Alexander, Hinojosa-Romero David, Valladares Ariel A

机构信息

Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Apartado Postal 70-360, 04510 Ciudad Universitaria, CDMX, Mexico.

Facultad de Ciencias, Universidad Nacional Autónoma de México, Apartado Postal 70-542, 04510 Ciudad Universitaria, CDMX, Mexico.

出版信息

Sci Rep. 2022 Mar 17;12(1):4624. doi: 10.1038/s41598-022-08656-5.

DOI:10.1038/s41598-022-08656-5
PMID:35302061
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8931064/
Abstract

In 1965 Duwez et al. reported having generated an amorphous, stable phase of palladium-silicon in the region 15 to 23 atomic percent, at.%, silicon. These pioneering efforts have led to the development of solid materials that are now known as Bulk Metallic Glasses, BMG. In 2019 Rodríguez et al. discovered, computationally, that bulk amorphous Pd becomes magnetic, and so does porous/amorphous Pd. Puzzled by these results, the study of several solid binary systems in the Pd-rich zone was undertaken; in particular, the study of the glassy metallic alloy a-Pd[Formula: see text]Si[Formula: see text], for [Formula: see text], (c in at.%) to see what their topology is, what their electronic properties are and to inquire about their magnetism. In this work it is shown that this metallic glass is in fact magnetic in the region [Formula: see text]. Collaterally [Formula: see text] and [Formula: see text] magnetization curves are shown where the net magnetic moment is presented. The topology and the position of the first few peaks of the pair distribution functions, which agrees well with experiment, are also discussed. The BMGs produced experimentally so far are limited in size, but despite this limitation, recent industrial efforts have developed some useful devices that may revolutionize technology.

摘要

1965年,杜韦兹等人报告称,他们在硅含量为15至23原子百分比(at.%)的区域生成了一种非晶态、稳定的钯硅相。这些开创性的努力促成了如今被称为大块金属玻璃(BMG)的固体材料的发展。2019年,罗德里格斯等人通过计算发现,块状非晶钯会变成磁性的,多孔/非晶钯也是如此。受这些结果的困扰,人们对富钯区域的几种二元固体体系展开了研究;特别是对玻璃态金属合金α-Pd[化学式:见原文]Si[化学式:见原文]进行研究,其中[化学式:见原文](c以at.%计),以了解它们的拓扑结构、电子性质并探究其磁性。在这项工作中表明,这种金属玻璃在[化学式:见原文]区域实际上是有磁性的。附带展示了[化学式:见原文]和[化学式:见原文]的磁化曲线,并给出了净磁矩。还讨论了对分布函数前几个峰的拓扑结构和位置,其与实验结果吻合良好。到目前为止,通过实验生产的大块金属玻璃在尺寸上受到限制,但尽管有此限制,近期的工业努力已开发出一些可能会彻底改变技术的有用器件。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bd25/8931064/9f34d231d86a/41598_2022_8656_Fig7_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bd25/8931064/fef0ab9a2acd/41598_2022_8656_Fig1_HTML.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bd25/8931064/9f34d231d86a/41598_2022_8656_Fig7_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bd25/8931064/fef0ab9a2acd/41598_2022_8656_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bd25/8931064/83cd29b07e1f/41598_2022_8656_Fig2_HTML.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bd25/8931064/28227ad06c18/41598_2022_8656_Fig5_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bd25/8931064/cdcf7bdd5f2d/41598_2022_8656_Fig6_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bd25/8931064/9f34d231d86a/41598_2022_8656_Fig7_HTML.jpg

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