高压下快凝Pd<sub>82</sub>Si<sub>18</sub>非晶合金中二十面体结构分析

陈贝; 邓永和; 祁青华; 高明; 文大东; 王小云; 彭平

doi:10.7498/aps.73.20231101

摘要

采用分子动力学方法对6种不同压强下Pd₈₂Si₁₈高温熔体快速凝固形成非晶固体的过程进行模拟, 并采用团簇类型指数法和逆向追踪法对其进行微结构特征和遗传演化分析. 研究结果表明: 加压能够提高体系的玻璃转变温度, 在高压条件下, 凝固形成的结构中存在大量的二十面体, 中心原子为Pd的二十面体与中心原子为Si的二十面体更易形成嵌套共享联结中程序. 遗传分析结果表明加压有利于提高团簇的遗传起始温度和遗传分数, 以Si原子为中心的团簇比以Pd为中心的团簇具有更强的遗传能力, 对玻璃形成能力的影响更大.

关键词:

分子动力学 /
高压 /
遗传 /
二十面体

Abstract

Compared with traditional glass, metallic glass (MG) has excellent properties, such as high strength, high hardness, high fracture toughness, good soft magnetic properties and corrosion resistance due to its unique structure. Such properties enable it to be used in optics, electronics, construction and other fields, making it a highly promising new material with great application potential. As the properties of amorphous alloys are closely linked with their local structures, microstructure characteristics have always been a research focus in the amorphous field. Previous studies show that the onset temperature of heredity and the hereditary fraction of characteristic clusters can be used to effectively evaluate the glass-forming ability. In order to obtain the relationship between the microstructure characteristic and cluster evolution of amorphous alloy, and reveal the formation of glass, the glass transition processes of the Pd₈₂Si₁₈ alloy under different pressure conditions are simulated by using the molecular dynamics method, and the heredity and evolution of the Pd₈₂Si₁₈ amorphous alloy are analyzed by using the cluster-type index method and the reverse tracking method. The simulation results show that the glass transition temperature of the Pd₈₂Si₁₈ alloy can be increased when the pressure is higher, and a large number of icosahedra are formed in the solidified alloy when the pressure is sufficiently high. Icosahedron is a kind of structure that widely exists in amorphous materials and has been studied for quite a long time. In this work, a detailed comparative analysis of two icosahedra is conducted and the heritability of clusters with different chemical compositions under high pressure is studied. The results show that it is easier for icosahedra with central atom Pd and those with central atom Si to form a medium-range order in the Pd₈₂Si₁₈ amorphous alloy. An increase in pressure conduces to the increase of both onset temperature of heredity and hereditary fraction. Combined with the results of cluster heredity analysis at 0 GPa, the Si-centered clusters have stronger heritability than Pd-centered clusters, thus the former ones have a greater influence on the glass-forming ability. These findings are of significance in understanding the relationship between microstructure evolution and glass formation, and also providing certain guidance for designing amorphous alloys.

Keywords:

作者及机构信息

1.
吉首大学物理与机电工程学院, 吉首　416000

2.
湖南工程学院计算科学与电子学院, 湘潭　411104

3.
湖南大学材料科学与工程学院, 长沙　410082

通信作者: 邓永和, dengyonghe1@163.com ; 王小云, wxyyun@163.com ;

基金项目: 国家自然科学基金 (批准号: 51701071)、湖南省自然科学基金 (批准号: 2022JJ50115, 2021JJ30179)和湖南省教育厅科学研究项目(批准号: 22A0522) 资助的课题.

Authors and contacts

1.
School of Physics and Mechanical & Electrical Engineering, Jishou University, Jishou 416000, China

2.
School of Computational Science and Electronics, Hunan Institute of Engineering, Xiangtan 411104, China

3.
School of Materials Science and Engineering, Hunan University, Changsha 410082, China

Corresponding author: Deng Yong-He, dengyonghe1@163.com ; Wang Xiao-Yun, wxyyun@163.com ;

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 51701071), the Natural Science Foundation of Hunan Province, China (Grant Nos. 2022JJ50115, 2021JJ30179), and the Research Foundation of Education Bureau of Hunan Province, China (Grant No. 22A0522).

文章全文 : translate this paragraph

参考文献

[1]	Chen M W 2011 NPG Asia Mater. 3 82 Google Scholar
[2]	Jiang H R, Bochtler B, Riegler S S, Wei X S, Neuber N, Frey M, Gallino I, Busch R, Shen J 2020 J. Alloys Compd. 844 156126 Google Scholar
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施引文献

图 1 Pd₈₂Si₁₈合金300 K时双体分布函数　(a) 不同压强下的总双体分布函数; (b) 0 GPa时总双体分布函数和偏双体分布函数

Fig. 1. Pair distribution functions (PDFs) for Pd₈₂Si₁₈ alloy at 300 K: (a) Total PDFs under different pressures; (b) total PDFs and partial PDFs at 0 GPa.

下载: 全尺寸图片幻灯片

图 2 不同压强下快凝Pd₈₂Si₁₈合金平均原子总能随温度的变化及不同压强下体系的玻璃转变温度

Fig. 2. Temperature dependent variation of total energy per atom for rapidly solidified Pd₈₂Si₁₈ alloy and the glass transition temperature under different pressures.

下载: 全尺寸图片幻灯片

图 3 不同压强300 K时典型团簇数目

Fig. 3. Number of typical clusters at 300 K under different pressures.

下载: 全尺寸图片幻灯片

图 4 (a) 不同压强下300 K时典型团簇中以Pd, Si为中心的团簇数目; (b) 0 GPa团簇示例

Fig. 4. (a)The number of Pd-centered and Si-centered clusters in typical clusters at 300 K under different pressures; (b) cluster examples at 0 GPa.

下载: 全尺寸图片幻灯片

图 5 不同压强300 K时二十面体不同化学组分团簇数目　(a) (12 12/1551); (b) (12 2/1441 8/1551 2/1661); (c) 50 GPa团簇示例

Fig. 5. The number of clusters of different chemical components of the icosahedra at 300 K under different pressures: (a) (12 12/1551); (b) (12 2/1441 8/1551 2/1661); (c) cluster examples at 50 GPa.

下载: 全尺寸图片幻灯片

图 6 0 GPa典型团簇快凝过程的阶段遗传分数

Fig. 6. The fraction of staged heredity of typical clusters during rapid solidification at 0 GPa.

下载: 全尺寸图片幻灯片

图 7 不同构型二十面体20—50 GPa下快凝过程的阶段遗传分数　(a) (12 12/1551); (b) (12 2/1441 8/1551 2/1661)

Fig. 7. The fraction of staged heredity of different configurations icosahedrons during rapid solidification under 20–50 GPa: (a) (12 12/1551); (b) (12 2/1441 8/1551 2/1661).

下载: 全尺寸图片幻灯片

图 8 50 GPa快凝过程中Pd₁₁Si₂-Pd和Pd₁₂Si₁-Si配位原子与中心原子的距离变化

Fig. 8. Variation of distance between coordination atoms and central atoms of Pd₁₁Si₂-Pd and Pd₁₂Si₁-Si during rapid solidification at 50 GPa.

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图 9 50 GPa 300 K时采用不同联结方式形成扩展团簇两个(12 12/1551)中心之间距离分布

Fig. 9. The distributions of the distance between two (12 12/1551) centers adopting each type of connection at 300 K under 50 GPa.

下载: 全尺寸图片幻灯片

图 10 不同压强300 K以VS, ES, FS, IS方式联结形成的扩展团簇数目　(a) (12 12/1551); (b) (12 2/1441 8/1551 2/1661)

Fig. 10. The number of extended clusters formed by linking in the manner of VS, ES, FS, IS at 300 K under different pressures: (a) (12 12/1551); (b) (12 2/1441 8/1551 2/1661).

下载: 全尺寸图片幻灯片

图 11 不同压强二十面体中心原子以Pd—Pd, Pd—Si, Si—Si相连形成的IMRO数目　(a) (12 12/1551); (b) (12 2/1441 8/1551 2/1661)

Fig. 11. The number of IMRO formed by the icosahedral center atoms connected by Pd—Pd, Pd—Si, and Si—Si under different pressures: (a) (12 12/1551); (b) (12 2/1441 8/1551 2/1661).

下载: 全尺寸图片幻灯片

[1]	Chen M W 2011 NPG Asia Mater. 3 82 Google Scholar
[2]	Jiang H R, Bochtler B, Riegler S S, Wei X S, Neuber N, Frey M, Gallino I, Busch R, Shen J 2020 J. Alloys Compd. 844 156126 Google Scholar
[3]	Hua N B, Chen W Z 2017 J. Alloys Compd. 693 816 Google Scholar
[4]	Li H X, Lu Z C, Wang S L, Wu Y, Lu Z P 2019 Prog. Mater. Sci. 103 235 Google Scholar
[5]	Yang Y J, Cheng B Y, Lv J W, Li B, Ma M Z, Zhang X Y, Li G, Liu R P 2019 Mater. Sci. Eng., A 746 229 Google Scholar
[6]	Wang C J, He A N, Wang A D, Pang J, Liang X F, Li Q F, Chang C T, Qiu K Q, Wang X M 2017 Intermetallics 84 142 Google Scholar
[7]	Jin Z S, Yang Y J, Zhang Z P, Ma X Z, Lv J W, Wang F L, Ma M Z, Zhang X Y, Liu R P 2019 J. Alloys Compd. 806 668 Google Scholar
[8]	Liu S, Wang L F, Ge J C, Wu Z D, Ke Y B, Li Q, Sun B A, Feng T, Wu Y, Wang J T, Hahn H, Ren Y, Almer J D, Wang X L, Lan S 2020 Acta Mater. 200 42 Google Scholar
[9]	Li F C, Liu T, Zhang J Y, Shuang S, Wang Q, Wang A D, Wang J G, Yang Y 2019 Mater. Today Adv. 4 100027 Google Scholar
[10]	Wang W H, Dong C, Shek C H 2004 Mater. Sci. Eng. , R 44 45 Google Scholar
[11]	Miracle D B, Senkov O N 2017 Acta Mater. 122 448 Google Scholar
[12]	Abrosimova G E, Aronin A S 2017 Phys. Solid State 59 2248 Google Scholar
[13]	Zhu L, Wang H, Wang Y C, Ma Y M, Cui Q L, Ma Y M, Zhou G T 2011 Phys. Rev. Lett. 106 145501 Google Scholar
[14]	Sergueeva A V, Song C, Valiev R Z, Mukherjee A K 2003 Mater. Sci. Eng., A 339 159 Google Scholar
[15]	Bazlov A I, Parkhomenko M S, Ubyivovk E V, Zanaeva E N, Gunderov D V, Louzguine-Luzgin D V 2022 J. Non-Cryst. Solids 576 121220 Google Scholar
[16]	Galimzyanov B N, Doronina M A, Mokshin A V 2021 J. Non-Cryst. Solids 572 121102 Google Scholar
[17]	Faruq M, Villesuzanne A, Shao G 2018 J. Non-Cryst. Solids 487 72 Google Scholar
[18]	Hua D P, Ye W T, Jia Q, Zhou Q, Xia Q S, Shi J Q, Deng Y Y, Wang H F 2020 Appl. Surf. Sci. 511 145545 Google Scholar
[19]	Barmpalexis P, Karagianni A, Katopodis K, Vardaka E, Kachrimanis K 2019 Eur. J. Pharm. Sci. 130 260 Google Scholar
[20]	Verlet L 1967 Phys. Rev. 159 20 Google Scholar
[21]	Sheng H W https:\\sites.google.com/site/eampotentials/ table/PdSi [2023-9-03
[22]	Ojovan M I, Louzguine-Luzgin D V 2020 J. Phys. Chem. B 124 3186 Google Scholar
[23]	Deng Y H, Wen D D, Li Y, Liu J, Peng P 2018 Philos. Mag. 98 2861 Google Scholar
[24]	Zheng K F, Branicio P S 2020 Phys. Rev. Mater. 4 076001 Google Scholar
[25]	Suzuki K, Hayashi N, Tomizuka Y, Fukunaga T, Kai K, Watanabe N 1984 J. Non-Cryst. Solids 61 637 Google Scholar
[26]	Wen D D, Deng Y H, Liu J, Tian Z A, Peng P 2017 Comput. Mater. Sci. 140 275 Google Scholar
[27]	Liu R S, Liu H R, Dong K J, Hou Z Y, Tian Z A, Peng P, Yu A B 2009 J. Non-Cryst. Solids 355 541 Google Scholar
[28]	Liu R S, Dong K J, Li J Y, Yu A B, Zou R P 2005 J. Non-Cryst. Solids 351 612 Google Scholar
[29]	Wen D D, Deng Y H, Gao M, Tian Z A 2021 Chin. Phys. B 30 076101 Google Scholar
[30]	Wen D D, Peng P, Jiang Y Q, Tian Z A, Li W, Liu R S 2015 J. Non-Cryst. Solids 427 199 Google Scholar

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高压下快凝Pd₈₂Si₁₈非晶合金中二十面体结构分析