Molecular Dynamics Simulation of Structure Evolution in Amorphous Pd82Si18 Alloy
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摘要: 为了研究Pd-Si非晶合金的结构和非晶转变过程中结构的演化规律，通过分子动力学（MD）方法模拟了Pd-Si体系从液态到非晶态的非晶转变过程，并利用双体分布函数、Voronoi多面体等方法表征了原子尺度结构。结果表明，通过MD模拟得到的非晶转变温度和合金液体的双体分布函数均与实验结果相一致。在非晶合金结构中，Pd与Si原子相互吸引并排列在第一近邻的位置上，而Si与Si原子之间的相互排斥作用使得它们之间的距离较大。在短程序结构（SRO）方面，在Pd原子周围并无占据主导地位的SRO，而在Si原子周围Z9和Z10为占据主导地位的SRO。此外，随着温度的降低，配位数缓慢增加，而SRO的含量和五重局部对称性的程度迅速增加，并且SRO连接得更加紧密。Abstract: To investigate the structure of Pd-Si metallic glass and the structure evolution in the glass transition process, molecular dynamics (MD) simulation was performed to simulate the glass transition process from liquid to glassy state by adopting the pair distribution functions and Voronoi Polyhedra analysis to characterize the atomic-level structure. The simulated results of the glass transition temperature and pair distribution functions of the alloy liquid from the MD simulation are in a good agreement with the experimental. In the structure of metallic glass, Pd and Si atoms tend to attract each other and lie on the positions of the first neighbor, while the repulsive interaction among Si and Si atoms results in the larger distance. From the aspect of short-range order(SRO), there is no dominant SRO around Pd atoms, while Z9 and Z10 are the dominant SROs around Si atoms. In addition, the coordination number increases slightly with the decreasing of temperature, , the fraction of the SRO and the degree of the five-fold local symmetry increase significantly, and the SRO connects more firmly with each other.
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Key words:
- Pd-Si alloy /
- liquid structure /
- glass transition /
- computer simulation
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[1] Chen M W. Mechanical behavior of metallic glasses:microscopic understanding of strength and ductility[J]. Annual Review of Materials Research, 2008, 38:445-469 doi: 10.1146/annurev.matsci.38.060407.130226 [2] Wang W H. The elastic properties, elastic models and elastic perspectives of metallic glasses[J]. Progress in Materials Science, 2012, 57(3):487-656 doi: 10.1016/j.pmatsci.2011.07.001 [3] Inoue A. Stabilization of metallic supercooled liquid and bulk amorphous alloys[J]. Acta Materialia, 2000, 48(1):279-306 doi: 10.1016/S1359-6454(99)00300-6 [4] Zeng Y Q, Yang S C, Xiang H, et al. Multicomponent nanoporous metals prepared by dealloying Pd80-xNixP20 metallic glasses[J]. Intermetallics, 2015, 61:66-71 doi: 10.1016/j.intermet.2015.02.003 [5] Johnson W L. Bulk glass-forming metallic alloys:science and technology[J]. MRS Bulletin, 1999, 24(10):42-56 doi: 10.1557/S0883769400053252 [6] Wang W H, Dong C, Shek C H. Bulk metallic glasses[J]. Materials Science and Engineering:R:Reports, 2004, 44(2-3):45-89 doi: 10.1016/j.mser.2004.03.001 [7] Xu D H, Lohwongwatana B, Duan G, et al. Bulk metallic glass formation in binary Cu-rich alloy series-Cu100-xZrx(x=34, 36, 38.2, 40 at.%) and mechanical properties of bulk Cu64Zr36 glass[J]. Acta Materialia, 2004, 52(9):2621-2624 doi: 10.1016/j.actamat.2004.02.009 [8] Yao K F, Chen N. Pd-Si binary bulk metallic glass[J]. Science in China Series G:Physics, Mechanics and Astronomy, 2008, 51(4):414-420 doi: 10.1007/s11433-008-0051-4 [9] Xia L, Li W H, Fang S S, et al. Binary Ni-Nb bulk metallic glasses[J]. Journal of Applied Physics, 2006, 99(2):026103 doi: 10.1063/1.2158130 [10] Inoue A. Amorphous, nanoquasicrystalline and nanocrystalline alloys in Al-based systems[J]. Progress in Materials Science, 1998, 43(5):365-520 doi: 10.1016/S0079-6425(98)00005-X [11] Ohkubo T, Hirotsu Y. Molecular dynamics simulation of local atomic structure in amorphous Pd-Si alloys[J]. Materials Science and Engineering:A, 1996, 217-218:388-391 doi: 10.1016/S0921-5093(97)80009-3 [12] Ding J, Cheng Y Q, Ma E. Full icosahedra dominate local order in Cu64Zr34 metallic glass and supercooled liquid[J]. Acta Materialia, 2014, 69:343-354 doi: 10.1016/j.actamat.2014.02.005 [13] Kajita S, Kohara S, Onodera Y, et al. Structural analysis of Pd-Cu-Si metallic glassy alloy thin films with varying glass transition temperature[J]. Materials Transactions, 2011, 52(7):1349-1355 doi: 10.2320/matertrans.M2011023 [14] Dong F, Yue G Q, Guo Y R, et al. Si-centered capped trigonal prism ordering in liquid Pd82Si18 alloy study by first-principles calculations[J]. RSC Advances, 2017, 7(29):18093-18098 doi: 10.1039/C6RA28232F [15] Finney J L. Random packings and the structure of simple liquids. I. Geometry of random close packing[J]. Proceedings of the Royal Society of London. Series A, Mathematical and Physical Sciences, 1970, 319(1539):479-493 [16] Finney J L. Modelling the structures of amorphous metals and alloys[J]. Nature, 1977, 266(5600):309-314 doi: 10.1038/266309a0 [17] Bernard P S. A deterministic vortex sheet method for boundary layer flow[J]. Journal of Computational Physics, 1995, 117(1):132-145 doi: 10.1006/jcph.1995.1051 [18] PdSi EAM potential[EB/OL]. https://sites.google.com/site/eampotentials/Home/PdSi [19] Egami T, Billinge S J L. Underneath the Bragg peaks:structural analysis of complex materials[M]. Oxford:Pergamon, 2003. [20] Nose S. A unified formulation of the constant temperature molecular dynamics methods[J]. The Journal of Chemical Physics, 1984, 81(1):511-519 [21] Hoover W G. Canonical dynamics:equilibrium phase-space distributions[J]. Physical Review A, 1985, 31(3):1695-1697 doi: 10.1103/PhysRevA.31.1695 [22] Hu Y C, Li F X, Li M Z, et al. Five-fold symmetry as indicator of dynamic arrest in metallic glass-forming liquids[J]. Nature Communications, 2015, 6:8310 doi: 10.1038/ncomms9310 [23] Cheng Y Q, Ma E. Atomic-level structure and structure-property relationship in metallic glasses[J]. Progress in Materials Science, 2011, 56(4):379-473 doi: 10.1016/j.pmatsci.2010.12.002 [24] Li M Z. Correlation between local atomic symmetry and mechanical properties in metallic glasses[J]. Journal of Materials Science & Technology, 2014, 30(6):551-559 [25] Mendelev M I, Zhang F, Ye Z, et al. Development of interatomic potentials appropriate for simulation of devitrification of Al90Sm10 alloy[J]. Modelling and Simulation in Materials Science and Engineering, 2015, 23(4):045013 doi: 10.1088/0965-0393/23/4/045013 [26] Wen T Q, Yao W J, Wang N. Correlation between the Arrhenius crossover and the glass forming ability in metallic glasses[J]. Scientific Reports, 2017, 7(1):13164 doi: 10.1038/s41598-017-13611-w [27] Debenedetti P G, Stillinger F H. Stillinger. Supercooled liquids and the glass transition[J]. Nature, 2001, 410(6825):259-267 doi: 10.1038/35065704 -
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