Icosahedral Short-Range Order in Deeply Undercooled Metallic Melts

Schenk, Thomas; Holland‐Moritz, D.; Simonet, Virginie; Bellissent, R.; Herlach, D.M.

doi:10.1103/physrevlett.89.075507

Cited by 496 publications

(328 citation statements)

References 22 publications

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“…The existence of icosahedral short range order (ISRO) in metallic liquids and MGs has been demonstrated by various experiments [4,10]. It has now been widely accepted that ISRO are dominant in many Cu-Zr MGs [11,12].…”

Section: Introductionmentioning

confidence: 99%

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Cooling rates dependence of medium-range order development inCu64.5Zr35.
Zhang
¹
,
Zhang
²
,
Wang
³

et al. 2015
Phys. Rev. B
55
6
31
0
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The atomic structure of metallic glasses (MGs) plays an important role on their properties. Numerous molecular dynamics (MD) simulations have revealed the icosahedral short range order (ISRO) as a dominant motif in Cu-Zr metallic glasses.However, the cooling rates utilized in most of the MD simulations (usually on the order of 10 10-13 K/s) can be too high to allow the structure to relax into the actual structures. By performing a long sub-T g annealing of the Cu 64.5 Zr 35.5 alloy model at 700 K up to 2.0 μs using MD simulations, we systematically address the evolution of medium range order (MRO) as the cooling rates in MD simulations approach the experimental cooling rates (usually 10 3-6 K/s). By reducing the effective cooling rates to as low as 2.8×10 7 K/s, we found a significant enhancement of the ISRO and Bergman-type MRO. Comparing to the widely used face-, edge-or vertex-sharing icosahedra, we propose that the Bergman-type MRO is a much more unambiguous metric to characterize the MRO in Cu-Zr MGs. By analyzing the network formed by interpenetrating icosahedra using the graphical theory, we show that the degree of interpenetration of the icosahedra centers increases with decreasing cooling rates. The network becomes aggressively assortative, indicating that higher degree nodes tend to cluster and form backbones in the MG. All these results show that the networks in the models prepared using lower cooling rates strongly deviate from a string-like morphology. PACS number(s): 61.43. Dq, 61.43.Bn

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Section: Introductionmentioning

confidence: 99%

“…Unlike crystalline materials, MGs do not have long-range translational order. However, various experiments [3,4] and computer simulations [5,6] have revealed short-to medium-range order in MGs. Here we define the short-range order (SRO) restricted to atomic arrangement within the first coordination shell.…”

Section: Introductionmentioning

confidence: 99%

Cooling rates dependence of medium-range order development inCu64.5Zr35.
Zhang
¹
,
Zhang
²
,
Wang
³

et al. 2015
Phys. Rev. B
55
6
31
0
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“…As mentioned in Section 1, ISRO is generally considered as a basic structural unit for most metallic liquids [2,7,8,44], providing the atomic radii of elements, alloy composition and electronic contributions meet certain criteria for interatomic interactions [45]. ISRO especially prevails in liquid Al alloys that form iQC phase, e.g., Al-Pd-Mn [46], Al-Mn-Cr [6], Al 60 Cu 34 Fe 6 [47], decagonal QC phase, e.g., Al 65 Cu 25 Co 10 [48] and Al 74 Co 26 [49] and complex polytetrahedral phase, e.g., Al 13 (Co,Fe) 4 [49], as directly evidenced by neutron scattering studies.…”

Section: Discussionmentioning

confidence: 99%

Influence of icosahedral short range order on diffusion in liquids: A study on Al-Zn-Cr alloys

2016

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a b s t r a c tIt has been shown recently that minute additions of Cr in Al-Zn alloys refine the solidified grain structure and induce multiply-twinned grains which can only be explained if the icosahedral symmetry is considered (Kurtuldu et al., 2013). It has been suggested that Cr addition to Al-Zn alloys promotes the formation of icosahedral short-range order (ISRO) in the liquid, leading to the formation of icosahedral quasicrystals (iQC) acting then as a template for the nucleation of the fcc Al-phase. If ISRO exists in liquid Al-Zn-Cr alloys, this should influence diffusion of solute elements in the liquid. The present study focuses on the effect of Cr addition on Zn diffusion in liquid Al-Zn-Cr alloys. The solute diffusion coefficients of Zn and Cr in the liquid were deduced from the solute profiles in the quenched liquid ahead of a planar solidliquid interface. By comparison with the same measurement in Al-Zn alloys, it is shown that Cr indeed slows down the diffusion (and mobility) of Zn atoms, an effect which reinforces the hypothesis of ISRO in Al-Zn liquid induced by Cr.

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“…Subsequent computer simulations [7], and experiments by neutron scattering [8], X-ray scattering [9] and X-ray absorption [10] clearly indicated the existence of the distorted icosahedral clusters in one-component liquids and glasses.…”

Section: Introductionmentioning

confidence: 99%

Lowest-energy structures of 13-atom binary clusters: Do icosahedral clusters exist in binary liquid alloys?

Iwamatsu¹,

Lai²

2007

Journal of Non-Crystalline Solids

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Although the existence of 13-atom icosahedral clusters in one-component close-packed undercooled liquids was predicted more than half a century ago by Frank, the existence of such icosahedral clusters is less clear in liquid alloys. We study the lowest-energy structures of 13-atom A x B 13-x Lennard-Jones binary clusters using the modified space-fixed genetic algorithm and the artificial Lennard-Jones potential designed by Kob and Andersen. Curiously, the lowest-energy structures are non-icosahedral for almost all compositions. The role played by the icosahedral cluster in a binary glass is questionable. keyword: binary cluster icosahedral cluster, binary alloy, glass, undercooled liquid PACS 61.25. Mv, 61.43.Dq, 61.46.+w

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Icosahedral Short-Range Order in Deeply Undercooled Metallic Melts

Cited by 496 publications

References 22 publications

Cooling rates dependence of medium-range order development inCu64.5Zr35.
Zhang
¹
,
Zhang
²
,
Wang
³

et al. 2015
Phys. Rev. B
55
6
31
0
View full text Add to dashboard Cite

Cooling rates dependence of medium-range order development inCu64.5Zr35.
Zhang
¹
,
Zhang
²
,
Wang
³

et al. 2015
Phys. Rev. B
55
6
31
0
View full text Add to dashboard Cite

Influence of icosahedral short range order on diffusion in liquids: A study on Al-Zn-Cr alloys

Lowest-energy structures of 13-atom binary clusters: Do icosahedral clusters exist in binary liquid alloys?

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Icosahedral Short-Range Order in Deeply Undercooled Metallic Melts

Cited by 496 publications

References 22 publications

Cooling rates dependence of medium-range order development inCu64.5Zr35.Zhang1, Zhang2, Wang3 et al. 2015Phys. Rev. B556310View full textAdd to dashboardCite

Cooling rates dependence of medium-range order development inCu64.5Zr35.Zhang1, Zhang2, Wang3 et al. 2015Phys. Rev. B556310View full textAdd to dashboardCite

Influence of icosahedral short range order on diffusion in liquids: A study on Al-Zn-Cr alloys

Lowest-energy structures of 13-atom binary clusters: Do icosahedral clusters exist in binary liquid alloys?

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Cooling rates dependence of medium-range order development inCu64.5Zr35.
Zhang
¹
,
Zhang
²
,
Wang
³

et al. 2015
Phys. Rev. B
55
6
31
0
View full text Add to dashboard Cite

Cooling rates dependence of medium-range order development inCu64.5Zr35.
Zhang
¹
,
Zhang
²
,
Wang
³

et al. 2015
Phys. Rev. B
55
6
31
0
View full text Add to dashboard Cite