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Topological features of atomic packings and the relation to glass-forming ability in metallic glass-forming systems |
| Yufei He(何宇飞), Jiaqi Wu(吴佳琦), and Maozhi Li(李茂枝)† |
| School of Physics and Key Laboratory of Quantum State Construction and Manipulation (Ministry of Education), Renmin University of China, Beijing 100872, China |
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Abstract Molecular dynamics simulations were performed to study some model metallic glass-forming systems with distinct glass-forming ability (GFA), including monatomic metals and multicomponent alloys for understanding the physical origin of the GFA. Here the topological features of atomic packings in these systems were explored by employing the persistent homology (PH), a novel approach of computational algebraic topology to characterize the homology classes/Betti number and connection propensity of the densest packings. We found that the homology classes in all systems decrease with decreasing temperature, suggesting that the atomic packings generally become more and more heterogeneous during glass formation, but with different degrees. Moreover, we found that the connection propensity of the densest packings exhibits distinct evolution tendency in both multicomponent alloys and monatomic metals during cooling, and is consistent with the order of their GFA. This indicates that the connection propensity of the densest packings may be a general factor controlling the GFA of metallic glass-forming systems. Our findings demonstrate that the topological features of dense atomic packings in metallic glass-forming systems may be intrinsic in disordered structures and provide new insights into the structure-property relationship in glass-forming systems.
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Received: 16 September 2025
Revised: 14 October 2025
Accepted manuscript online: 17 October 2025
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PACS:
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61.43.Dq
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(Amorphous semiconductors, metals, and alloys)
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64.70.pe
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(Metallic glasses)
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| Fund: Computational resources were provided by the Physical Laboratory of High-Performance Computing at Renmin University of China. Project supported by the National Natural Science Foundation of China (Grant Nos. 52031016 and 12574220). |
Corresponding Authors:
Maozhi Li
E-mail: maozhili@ruc.edu.cn
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Cite this article:
Yufei He(何宇飞), Jiaqi Wu(吴佳琦), and Maozhi Li(李茂枝) Topological features of atomic packings and the relation to glass-forming ability in metallic glass-forming systems 2026 Chin. Phys. B 35 086101
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[1] Berthier L and Ediger M D 2016 Phys. Today 69 40
[2] Chen Z, Zhao Y, Chi X, Yan Y, Shen J, Zou M, Zhao S, Liu M, Yao W, Zhang B, Ke H, Ma X L, Bai H, Yang M, Zou Z and Wang W H 2023 Sci. Adv. 9 eadi6086
[3] Debenedetti P G and Stillinger F H 2001 Nature 410 259
[4] Kauzmann W 1948 Chem. Rev. 43 219
[5] Wang W H, Dong C and Shek C H 2004 Mater. Sci. Eng. R 44 45
[6] Klement W, Willens R H and Duwez P 1960 Nature 187 869
[7] Nishiyama N, Takenaka K, Miura H, Saidoh N, Zeng Y and Inoue A 2012 Intermetallics 30 19
[8] Zhong L, Wang J, Sheng H, Zhang Z and Mao S X 2014 Nature 512 177
[9] Tong X, Zhang Y E, Shang B S, Zhang H P, Li Z Z, Zhang Y, Wang G, Liu Y H, Zhao Y, Zhang B, Ke H B, Zhou J H, Bai H Y and Wang W H 2024 Nat. Mater. 23 1193
[10] Drehman A J, Greer A L and Turnbull D 1982 Appl. Phys. Lett. 41 716
[11] Schroers J,Wu Y, Busch R and JohnsonWL 2001 Acta Mater. 49 2773
[12] Sanders W S, Warner J S and Miracle D B 2006 Intermetallics 14 348
[13] Wang W H 2007 Prog. Mater. Sci. 52 540
[14] Egami T 1997 Mater. Sci. Eng. A 226 261
[15] Laws K J, Miracle D B and Ferry M 2015 Nat. Commun. 6 8123
[16] Suryanarayana C, Seki I and Inoue A 2009 J. Non-Cryst. Solids 355 355
[17] Lu Z P and Liu C T 2002 Acta Mater. 50 3501
[18] Cheng Y, Ma E and Sheng H 2009 Phys. Rev. Lett. 102 245501
[19] Peng H L, Li M Z, Wang W H, Wang C Z and Ho K M 2010 Appl. Phys. Lett. 96 021901
[20] Long Y, Cao Q P, Wang X L, Xu T D, Su Y, Wang X D, Ding S Q, Zhang D X and Jiang J Z 2022 J. Alloys Compd. 907 164534
[21] Wu B Q, Kong L T and Li J F 2022 Acta Mater. 235 118059
[22] Liu X, Wang S D, Fan H Y, Ye Y F, Wang H, Wu Y and Lu Z P 2018 Intermetallics 101 133
[23] Xi X K, Li L L, Zhang B, Wang W H and Wu Y 2007 Phys. Rev. Lett. 99 095501
[24] Hirata A, Kang L J, Fujita T, Klumov B, Matsue K, Kotani M, Yavari A R and Chen M W 2013 Science 341 376
[25] Wu Z W, Li M Z, Wang W H and Liu K X 2015 Nat. Commun. 6 6035
[26] Wei G Y, Cui J Z, Wang W, Guo X X, Ren J L and Wang W H 2022 Phys. Rev. Mater. 6 055601
[27] Cheng Y Q and Ma E 2011 Prog. Mater. Sci. 56 379
[28] Sheng H W, Luo W K, Alamgir F M, Bai J M and Ma E 2006 Nature 439 419
[29] Li M Z,Wang C Z, Hao S G, Kramer M J and Ho K M 2009 Phys. Rev. B 80 184201
[30] Hao S G, Wang C Z, Li M Z, Napolitano R E and Ho K M 2011 Phys. Rev. B 84 064203
[31] Zhang S, Li Q A, Yang Y and Guan P F 2025 Chin. Phys. B 34 036105
[32] Guan P F, Fujita T, Hirata A, Liu Y H and Chen M W 2012 Phys. Rev. Lett. 108 175501
[33] Sedighi S, Kirk D W, Singh C V and Thorpe S J 2015 J. Chem. Phys. 143 114509
[34] Tang C and Harrowell P 2013 Nat. Mater. 12 507
[35] Hu Y C and Tanaka H 2020 Sci. Adv. 6 eabd2928
[36] Zhao R, Jiang H Y, Luo P, Sun Y T, Li Z A, Wu W W, Shen L Q, Liu M, Zhao S F, Wen P, Zhang Q H, Gu L, Bai H Y and Wang W H 2020 Appl. Phys. Lett. 117 131903
[37] Zomorodian A and Carlsson G 2005 Discrete Comput. Geom. 33 249
[38] Otter N, PorterMA, Tillmann U, Grindrod P and Harrington H A 2017 EPJ Data Sci. 6 1
[39] Edelsbrunner H, Letscher J and Zomorodian A 2002 Discrete Comput. Geom. 28 511
[40] Silva V, Ghrist R and Algeb 2007 Geom. Topo. 7 339
[41] Hiraoka Y, Nakamura T, Hirata A and Nishiura Y 2016 Proc. Natl. Acad. Sci. 113 7035
[42] Bendich P, Marron J S, Miller E, Pieloch A and Skwerer S 2016 Ann. Appl. Stat. 10 198
[43] Clough J R, Byrne N, Oksuz I, Zimmer V A, Schnabel J A and King A P 2022 IEEE Trans. Pattern Anal. Mach. Intel. 44 8766
[44] Ghrist R 2008 Bull. Am. Math. Soc. 45 61
[45] Murakami M, Kohara S, Kitamura N, Akola J, Inoue H, Hirata A, Hiraoka Y, Onodera Y, Obayashi I, Kalikka J, Hirao N, Musso T, Foster A S, Idemoto Y, Sakata O and Ohishi Y 2019 Phys. Rev. B 99 045153
[46] Sørensen S S, Biscio C A N, Bauchy M, Fajstrup L and Smedskjaer M M 2020 Sci. Adv. 6 eabc2320
[47] Plimpton S 1995 J. Comput. Phys. 117 1
[48] MendelevMI, KramerMJ, Ott R T, Sordelet D J, Yagodin D and Popel P 2009 Philos. Mag. 89 967
[49] Mishin Y, Mehl M J and Papaconstantopoulos D A 2002 Phys. Rev. B 65 224114
[50] Mendelev M I and King A H 2013 Philos. Mag. 93 1268
[51] Mendelev M I and Ackland G J 2007 Philos. Mag. Lett. 87 349
[52] MendelevMI, KramerMJ, Becker C A and AstaM2008 Philos. Mag. 88 1723
[53] Lechner W and Dellago C 2008 J. Chem. Phys. 129 114707
[54] Zomorodian A 2012 Adv. Appl. Comput. Topol. 70 1
[55] Rocks J W, Liu A J and Katifori E 2020 Phys. Rev. Res. 2 033234
[56] Rycroft C H 2009 Chaos 19 041111
[57] Chintakunta H, Gentimis T, Gonzalez-Diaz R, Jimenez M J and Krim H 2015 Pattern Recognit. 48 391
[58] Newman M E 2002 Phys. Rev. lett. 89 208701
[59] Peng H L, Li M Z and Wang W H 2013 Appl. Phys. Lett. 102 131908
[60] Han D, Wei D, Yang J, Li H L, Jiang M Q, Wang Y J, Dai L H and Zaccone A 2020 Phys. Rev. B 101 014113
[61] Cowley J M 1965 Phys. Rev. 138 1384 |
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