Heredity and Evolution of Cluster in Rapid Solidification of Liquid Ni50Zr50 Alloy under Different Cooling Rates

doi:10.19596/j.cnki.1001-246x.8742

Abstract

Abstract:

Amorphous alloys have been severely restricted to widespread commercial application by their limited glass-forming ability (GFA). Since it is essentially a "freezing liquid" to some extent, studying the correlation of the atomic structures in solid with those in liquid during the rapid solidification of liquid alloys is expected to provide new insights for GFA. Therefore, the rapid solidification processes of liquid Ni₅₀Zr₅₀ alloy under six different cooling rates are simulated using molecular dynamics (MD) methods. The microstructure as well as its evolution of the rapidly solidified Ni₅₀Zr₅₀ alloys are characterized and analyzed with pair distribution function (PDF), cluster-type-index method (CTIM), and reverse atomic trajectory tracking method. The results show that the most numerous atomic configurations in Ni₅₀Zr₅₀ metallic glass is (11 2/1441 8/1551 1/1661), i.e., Z11 Kasper cluster, rather than icosahedra. The characteristic clusters in rapidly solidified Ni₅₀Zr₅₀ alloys tended to aggregate to form medium-range orders (MROs), and their numbers increase with the decrease of cooling rate. The configurational heredity of basic clusters emerges in the supercooled liquid region of T_m-T_g. Among the typical clusters, Z11 Kasper cluster possesses the highest fraction f of staged heredity in a wide temperature range above T_g. Raising cooling rate is beneficial for increasing f of basic clusters in the supercooled liquid region and increasing onset temperature of configuration heredity. The GFA of Ni₅₀Zr₅₀ alloy induced by raising cooling rate can be attributed to the enhanced hereditary ability of characteristic clusters such as Z11 Kasper cluster.

Key words: Ni₅₀Zr₅₀ alloy, molecular dynamics, cooling rate, clusters, heredity

CLC Number:

O4-39

Qinghua QI, Dadong WEN, Bei CHEN, Ming GAO, Zhou YI, Yonghe DENG, Ke DENG, Ping PENG. Heredity and Evolution of Cluster in Rapid Solidification of Liquid Ni₅₀Zr₅₀ Alloy under Different Cooling Rates[J]. Chinese Journal of Computational Physics, 2024, 41(4): 494-502.

Figures/Tables 8

Fig.1 Pair distribution functions (PDFs) of rapidly solidified Ni50Zr50 alloy at 300 K for various cooling rates (a) total PDF gtot(r); (b) partial PDF gαβ(r)

Table 1 Comparison between simulated results and experimental values of interatomic distance in Ni50Zr50 glassy alloy (T=300 K) (R, ND, and EXAFS in Table 1 denoetes interatomic distance, neutron diffraction, and extended X-ray absorption fine structure, respectively.)

Data sources	Measuring method	(R±0.02)/Å
Data sources	Measuring method	Ni-Ni	Ni-Zr	Zr-Zr	Ni-Zr_(tot)
This work	MD	2.65	2.79	3.35	2.79
Ref.[32]	MD	2.64	2.77	3.34	2.78
Ref.[33]	EXAFS	2.63	2.62	3.31
Ref.[34]	ND	2.63	2.73	3.32

Fig.2 For rapidly solidified Ni50Zr50 alloy at different cooling rates: (a) Variation of total energy per atom Etot with T(The inner illustration shows the amplification of the Etot -T curve in the temperature range of 650-1050 K.) and (b) variation of reduced glass transition temperature Trg with cooling rate γ (The inner illustration is the glass transition temperature Tg estimated by extrapolation.)

Fig.3 Geometric structure of typical elementary clusters in rapidly solidified Ni50Zr50 alloy

Fig.4 Number of typical clusters in liquid Ni50Zr50 alloy with (a) temperature and (b) cooling rates

Fig.5 Medium-range orders (MROs) in rapidly solidified Ni50Zr50 alloys (a) structure of typical MROs; (b)number of MROs with different cooling rates

Fig.6 The heredity and growth of a Z11-MRO during the rapid solidification process of liquid Ni50Zr50 alloy (Purple and white balls represent relatively stable central and neighboring atoms, while red and cyan balls represent newly added central and neighboring atoms, respectively; T represents temperature, N represents number of central atoms, and n represents total number of cluster atoms.) (a)T=860 K, N=2, n=18; (b)T=850 K, N=3, n=23; (c)T=730 K, N=6, n=38; (d) T=720 K, N=6, n=42; (e) T=600 K, N=6, n=35; (f) T=300 K, N=6, n=37

Fig.7 Fraction f of staged heredity for typical basic clusters in rapidly solidified Ni50Zr50 alloys with temperature (a) f of different clusters at γ=1×1011 K·s-1; (b) f of (11 2/1441 8/1551 1/1661) clusters at different γ; (c) f of (11 2/1441 8/1551 2/1661) clusters at different γ and (d) f of (12 12/1551) cluster at different γ

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Heredity and Evolution of Cluster in Rapid Solidification of Liquid Ni₅₀Zr₅₀ Alloy under Different Cooling Rates

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