INORGANIC MATERIALS AND CERAMIC MATRIX COMPOSITES |
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Effect of Cooling Rates on Microstructures During Solidification of Liquid GaAs |
CHEN Qian, CHEN Qing, LIANG Yongchao, GAO Tinghong, GUO Xiaotian, TIAN Ze’an, XIE Quan, HE Fan
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College of Big Data and Information Engineering, Guizhou University, Guiyang 550025 |
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Abstract A simulation study was performed for the effects of different cooling rates on microstructure during solidification of liquid GaAs by means of molecular dynamics method. Through the pair distribution function, the average coordination number, the bond angle distribution function, the dihedral angle distribution and visualization method were used to analyze the variations of microstructure during the solidification process. Results show that part of the As atoms converged and formed γ-As(simple cubic structure As8), when the cooling rate is 1×1010 K/s and 2×1010 K/s, the Ga enrichment area are mainly composed of zinc-blende and wurtzite crystal structure; when the cooling rate is higher than 5×1010 K/s, the Ga enrichment area are mainly formed of amorphous structure to give priority to the structure of Ga-As-Ga and Ga-Ga-Ga ternary ring.
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Published: 31 July 2018
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1 Yao Yanping. Studies on amorphous Ⅲ-Ⅴ semiconductor films for detectors application[D]. Changchun: Changchun University of Science and Technology,2009(in Chinese). 么艳平.Ⅲ-Ⅴ族非晶态探测器材料研究[D].长春:长春理工大学,2009. 2 Wang Weihua. The nature and properties of amorphous matter[J]. Progress in Physics,2013,33(5):177(in Chinese). 汪卫华.非晶态物质的本质和特性[J].物理学进展,2013,33(5):177. 3 Zhang Haitao, Liu Rangsu, Hou Zhaoyang, et al. A simulation study for the effects of cooling rate on evolution of microstructures during solidification of liquid metal Ga[J]. Acta Physica Sinica,2006,55(5):2409(in Chinese). 张海涛,刘让苏,侯兆阳,等.冷速对液态金属Ga凝固过程中微观结构演变影响的模拟研究[J].物理学报,2006,55(5):2409. 4 Xie Z C, Gao T H, Guo X T, et al. Network connectivity in icosahedral medium-range order of metallic glass: A molecular dynamics simulation[J]. Journal of Non-Crystalline Solids,2014,406:31. 5 Yan W J, Gao T H, Guo X T, et al. Melting kinetics of bulk SiC using molecular dynamics simulation[J]. Science China Physics, Mechanics and Astronomy,2013,56(9):1699. 6 Werle P, Slemr F, Maurer K, et al. Near-and mid-infrared laser-optical sensors for gas analysis[J]. Optics and Lasers in Engineering,2002,37(2):101. 7 Datta S. Ⅲ-Ⅴ field-effect transistors for low power digital logic applications[J]. Microelectronic Engineering,2007,84(9-10):2133. 8 Van Leest R H, Bauhuis G J, Mulder P, et al. Effects of copper diffusion in gallium arsenide solar cells for space applications[J]. Solar Energy Materials and Solar Cells,2015,140:45. 9 Einav M. Amorphous group Ⅲ-Ⅴ semiconductor material and preparation thereof: US,8 735 290[P].2014-05-27. 10 Wang J, Wu B, Zhang G, et al. Pressure induced semiconductor-metal phase transition in GaAs: Experimental and theoretical approaches[J]. RSC Advances,2016,6(12):10144. 11 Albe K, Nordlund K, Nord J, et al. Modeling of compound semiconductors: Analytical bond-order potential for Ga, As, and GaAs[J]. Physical Review B,2002,66(3):035205. 12 Tersoff J. Modeling solid-state chemistry: Interatomic potentials for multicomponent systems[J]. Physical Review B,1989,39(8):5566. 13 Van Vechten J A. Quantum dielectric theory of electronegativity in covalent systems. Ⅲ. Pressure-temperature phase diagrams, heats of mixing, and distribution coefficients[J]. Physical Review B,1973,7(4):1479. 14 Chen Qing, Chen Qian, Liang Yongchao, et al. Evolution of microstructures during rapid crystallization of liquid GaAs[J]. Chinese Science Bulletin,2017,62(13):1386(in Chinese). 陈庆,陈茜,梁永超,等.液态GaAs快速结晶过程中的微观结构演变[J].科学通报,2017,62(13):1386. 15 Proffen T, Billinge S J L. PDFFIT, a program for full profile structural refinement of the atomic pair distribution function[J]. Journal of Applied Crystallography,1999,32(3):572. 16 陈正隆,徐为人,汤立达.分子模拟的理论与实践[M].北京:化学工业出版社,2007. 17 Mountain R D, Basu P K. Molecular dynamics study of homoge-neous nucleation for liquid rubidium[J]. The Journal of Chemical Physics,1983,78(12):7318. 18 Li D H, Moore R A, Wang S. A computer and analytic study of the metallic liquid-glass transition. Ⅱ. Structure and mean square displacements[J]. The Journal of Chemical Physics,1988,89(7):4309. 19 Altis A, Nguyen P H, Hegger R, et al. Dihedral angle principal component analysis of molecular dynamics simulations[J]. The Journal of Chemical physics,2007,126(24):244111. |
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