Structural origin for composition-dependent nearest atomic distance in Cu-Zr metallic glass

doi:10.1088/1674-1056/acce99

中国物理B ›› 2023, Vol. 32 ›› Issue (11): 116101-116101.doi: 10.1088/1674-1056/acce99

Structural origin for composition-dependent nearest atomic distance in Cu-Zr metallic glass

Chi Zhang(张驰), Hua-Shan Liu(刘华山), and Hai-Long Peng(彭海龙)^†

School of Materials Science and Engineering, Central South University, Changsha 410083, China

收稿日期:2023-03-11 修回日期:2023-04-03 接受日期:2023-04-20 出版日期:2023-10-16 发布日期:2023-10-24
通讯作者: Hai-Long Peng E-mail:hailong.peng@csu.edu.cn
基金资助:
Project supported by the Open Research Fund of Songshan Lake Materials Laboratory, China (Grant No. 2022SLABFN14).

Structural origin for composition-dependent nearest atomic distance in Cu-Zr metallic glass

Chi Zhang(张驰), Hua-Shan Liu(刘华山), and Hai-Long Peng(彭海龙)^†

School of Materials Science and Engineering, Central South University, Changsha 410083, China

Received:2023-03-11 Revised:2023-04-03 Accepted:2023-04-20 Online:2023-10-16 Published:2023-10-24
Contact: Hai-Long Peng E-mail:hailong.peng@csu.edu.cn
Supported by:
Project supported by the Open Research Fund of Songshan Lake Materials Laboratory, China (Grant No. 2022SLABFN14).

摘要/Abstract

摘要： We systematically investigate the structures of Cu-Zr metallic glass (MG) by varying the Cu concentration in classic molecular-dynamics simulation. From the pair distribution functions (PDFs), it is found that the nearest atomic distance between Zr atom and Zr atom increases significantly after adding Cu, which is related to the composition-dependent coordination behavior between Cu atom and Zr atom in the nearest neighbors. The portion of PDF related to the nearest connection is decomposed into the contributions from quadrilateral structure, pentagonal structure, hexagonal structure, and heptagonal bipyramid structure. Although the population of denser structures, i.e. 5-, 6-, and 7-number sharing ones, increases with Cu addition increasing, the connection distances between the central atoms in all these bipyramids increase for Zr-Zr pairs, leading to the expansion of Zr-Zr nearest atomic distance. These results unveil the effect of the interplay between chemical interaction and geometric packing on the atomic-level structure in Cu-Zr metallic glasses.

关键词: metallic glass, structure, molecular dynamics

Abstract: We systematically investigate the structures of Cu-Zr metallic glass (MG) by varying the Cu concentration in classic molecular-dynamics simulation. From the pair distribution functions (PDFs), it is found that the nearest atomic distance between Zr atom and Zr atom increases significantly after adding Cu, which is related to the composition-dependent coordination behavior between Cu atom and Zr atom in the nearest neighbors. The portion of PDF related to the nearest connection is decomposed into the contributions from quadrilateral structure, pentagonal structure, hexagonal structure, and heptagonal bipyramid structure. Although the population of denser structures, i.e. 5-, 6-, and 7-number sharing ones, increases with Cu addition increasing, the connection distances between the central atoms in all these bipyramids increase for Zr-Zr pairs, leading to the expansion of Zr-Zr nearest atomic distance. These results unveil the effect of the interplay between chemical interaction and geometric packing on the atomic-level structure in Cu-Zr metallic glasses.

Key words: metallic glass, structure, molecular dynamics

中图分类号: (Amorphous semiconductors, metals, and alloys)

61.43.Dq

64.70.pe (Metallic glasses)

Chi Zhang(张驰), Hua-Shan Liu(刘华山), and Hai-Long Peng(彭海龙). Structural origin for composition-dependent nearest atomic distance in Cu-Zr metallic glass[J]. 中国物理B, 2023, 32(11): 116101-116101.

Chi Zhang(张驰), Hua-Shan Liu(刘华山), and Hai-Long Peng(彭海龙). Structural origin for composition-dependent nearest atomic distance in Cu-Zr metallic glass[J]. Chin. Phys. B, 2023, 32(11): 116101-116101.

参考文献

[1] Wang W H, Dong C and Shek C H 2004 Mater. Sci. Eng. R. 44 45
[2] Schun C A, Hufnagel T C and Ramamurty U 2007 Acta Mater. 55 4067
[3] Sun B A and Wang W H 2015 Prog. Mater. Sci. 74 211
[4] Zhang J Y, Zhou Z Q, Zhang Z B, Park M H, Yu Q, Li Z and Jiang L 2022 Mater. Futures 1 012001
[5] Bernal J D 1959 Nature 183 141
[6] Bernal J D 1960 Nature 185 67
[7] Gaskell P H 1978 Nature 276 484
[8] Zheng J, Carlson W and Reed J S 1995 J. Am. Ceram. Soc. 78 2527
[9] Miracle D B, Sanders W S and Senkov O N 2003 Phil. Mag. 83 2409
[10] Cheng Y Q and Ma E 2011 Prog. Mater. Sci. 56 379
[11] Kang J, Zhu J, Wei S H, Schwegler E and Kim Y H 2012 Phys. Rev. Lett. 108 115901
[12] Frank F C 1952 Proc. R. Soc. Lond. Ser. A 215 43
[13] Schenk T, Holland-Moritz D, Simonet V, Bellissent R and Herlach D M 2002 Phys. Rev. Lett. 89 075507
[14] Kelton K F, Lee G, Gangopadhyay A K, Hyers R, Rathz T J and Rogers J R 2003 Phys. Rev. Lett. 90 195504
[15] Peng H L, Li M Z, Wang W H, Wang C Z and Ho K M 2010 Appl. Phys. Lett. 96 021901
[16] Cheng Y Q, Ma E and Sheng H W 2009 Phys. Rev. Lett. 102 245501
[17] Kaban I, Jovari P, Kokotin V, Shuleshova O, Beuneu B, Saksl K, Mattern N, Eckert J and Greer A L 2013 Acta Mater. 61 2509
[18] Yakymovich A, Shtablavyi I and Mudry S 2014 J. Alloys Compd. 610 438
[19] Peng H L, Voigtmann T, Kolland G, Kobatake H and Brillo J 2015 Phys. Rev. B 92 184201
[20] Peng H L, Yang F, Liu S T, Holland-Moritz D, Kordel T, Hansen T and Voigtmann Th 2019 Phys. Rev. B 100 104202
[21] Peng H L, Li M Z and Wang W H 2013 Appl. Phys. Lett. 102 131903
[22] Li Y, Guo Q, Kalb J A and Thompson C V 2008 Science 322 1816
[23] Ma D, Stoica A D, Wang X L, Lu Z P, Xu M and Kramer M 2009 Phys. Rev. B 80 014202
[24] Plimpton S 1995 J. Comp. Phys. 117 1
[25] Mendelev M I, Sun Y and Zhang Y 2019 J. Chem. Phys. 151 214502
[26] Bailey N P, Schiotz J and Jacobsen K W 2004 Phys. Rev. B 69 144205
[27] Trady S, Hasnaoui A and Mazroui M 2017 J. Non-Cryst. Soilds 468 27
[28] Pan S P, Qin J Y, Wang W M and Gu T K 2011 Phys. Rev. B 84 092201
[29] Pauling L and Am J 1947 Chem. Soc. 69 542
[30] Nowak B, Holland-Moritz D and Yang F 2017 Phys. Rev. Materi. 1 025603
[31] Lu X Q, Feng S D, Li L and Zhang Y H 2022 Modelling Simul. Mater. Sci. Eng. 30 065005
[32] Finney J L 1970 Proc. R. Soc. Lond. A 319 479
[33] Yuan Y K, Kim D S, Zhou J H and Chang D J 2022 Nat. Mater. 21 95

Structural origin for composition-dependent nearest atomic distance in Cu-Zr metallic glass

Structural origin for composition-dependent nearest atomic distance in Cu-Zr metallic glass

RichHTML

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献

相关文章 15

Metrics

本文评价

推荐阅读 0

[1]	Xi He(何茜), Ziyi Xu(徐子翼), and Yushan Ni(倪玉山). Temperature effect on nanotwinned Ni under nanoindentation using molecular dynamic simulation[J]. 中国物理B, 2024, 33(1): 16201-016201.
[2]	Xianglin Huang(黄香林), Ying Wang(王英), Huixiang Huang(黄慧香), Li Duan(段理), and Tingting Guo(郭婷婷). Resistive switching behavior and mechanism of HfO_x films with large on/off ratio by structure design[J]. 中国物理B, 2024, 33(1): 17303-017303.
[3]	H P Zhang(张华平), B B Fan(范蓓蓓), J Q Wu(吴佳琦), and M Z Li(李茂枝). Universal basis underlying temperature, pressure and size induced dynamical evolution in metallic glass-forming liquids[J]. 中国物理B, 2024, 33(1): 16101-016101.
[4]	Baoshuang Shang(尚宝双). Anelasticity to plasticity transition in a model two-dimensional amorphous solid[J]. 中国物理B, 2024, 33(1): 16102-016102.
[5]	Wansong Zhu(朱万松), Zhenfa Zheng(郑镇法), Qijing Zheng(郑奇靖), and Jin Zhao(赵瑾). Ab initio nonadiabatic molecular dynamics study on spin-orbit coupling induced spin dynamics in ferromagnetic metals[J]. 中国物理B, 2024, 33(1): 16301-016301.
[6]	Yizhi Wang(王一志), Xiuhua Cui(崔秀花), Jing Liu(刘静), Qun Jing(井群), Haiming Duan(段海明), and Haibin Cao(曹海宾). Geometries and electronic structures of Zr_nCu (n = 2-12) clusters: A joint machine-learning potential density functional theory investigation[J]. 中国物理B, 2024, 33(1): 16109-016109.
[7]	Juan-Juan Wang(王娟娟) and Jun Wang(汪军). Valley transport in Kekulé structures of graphene[J]. 中国物理B, 2024, 33(1): 17801-017801.
[8]	Chaozhi Huang(黄超之), Chengyang Xu(徐骋洋), Fengfeng Zhu(朱锋锋), Shaofeng Duan(段绍峰), Jianzhe Liu(刘见喆), Lingxiao Gu(顾凌霄), Shichong Wang(王石崇), Haoran Liu(刘浩然), Dong Qian(钱冬), Weidong Luo(罗卫东), and Wentao Zhang(张文涛). Optical manipulation of the topological phase in ZrTe₅ revealed by time- and angle-resolved photoemission[J]. 中国物理B, 2024, 33(1): 17901-017901.
[9]	Shuping Li(李淑萍), Ting Lei(雷挺), Zhongxing Yan(严仲兴), Yan Wang(王燕), Like Zhang(张黎可), Huayao Tu(涂华垚), Wenhua Shi(时文华), and Zhongming Zeng(曾中明). High responsivity photodetectors based on graphene/WSe₂ heterostructure by photogating effect[J]. 中国物理B, 2024, 33(1): 18501-018501.
[10]	Xiao-Lei Gao(高晓磊), Zhuang Liu(刘壮), Guang-Qing Wang(王广庆), Chao-Qun Zhu(竺超群), Wen-Xin Cheng(程文鑫), Ming-Xiao Zhang(张明晓), Xin-Cai Liu(刘新才), Ren-Jie Chen(陈仁杰), and A-Ru Yan(闫阿儒). Effect of CeO₂ doping on the coercivity of 2:17 type SmCo magnets[J]. 中国物理B, 2023, 32(9): 97504-097504.
[11]	Jia-Hui Song(宋家辉). Important edge identification in complex networks based on local and global features[J]. 中国物理B, 2023, 32(9): 98901-098901.
[12]	Junyu Shen(沈俊宇), Qingzhuo Duan(段青卓), Junyi Miao(苗俊一), Shi He(何适),Kaihua He(何开华), Wei Dai(戴伟), and Cheng Lu(卢成). New carbon-nitrogen-oxygen compounds as high energy density materials[J]. 中国物理B, 2023, 32(9): 96302-096302.
[13]	Yuan-Fang Yue(岳远放), Zhong-Bing Huang(黄忠兵), Huan Li(黎欢),Xing Ming(明星), and Xiao-Jun Zheng(郑晓军). Hole density dependent magnetic structure and anisotropy in Fe-pnictide superconductor[J]. 中国物理B, 2023, 32(9): 97403-097403.
[14]	Zhuoqun Zheng(郑卓群), Han Li(李晗), Zhu Su(宿柱), Nan Ding(丁楠), Xu Xu(徐旭),Haifei Zhan(占海飞), and Lifeng Wang(王立峰). Size effect on transverse free vibrations of ultrafine nanothreads[J]. 中国物理B, 2023, 32(9): 96202-096202.
[15]	Bin Sun(孙斌), Yang-Fan He(何阳帆), Ruo-Yun Luo(罗若云), Tai-Yang Zhang(章太阳), Qiang Zhou(周强), Shao-Yi Wang(王少义), Du Wang(王度), and Zong-Qing Zhao(赵宗清). Structure and material study of dielectric laser accelerators based on the inverse Cherenkov effect[J]. 中国物理B, 2023, 32(9): 94101-094101.