1 College of Materials Science and Engineering, Hunan University, Changsha 410082, China; 2 School of Physics and Microelectronics, Hunan University, Changsha 410082, China; 3 School of Electronics and Communication Engineering, Changsha University, Changsha 410003, China; 4 School of Materials Science and Engineering, Zhejiang Sci-Tech University, Hangzhou 310018, China
Abstract Molecular dynamics simulations were used to investigate the influence of pressure on the structural properties and dynamics of magnesium (Mg) during rapid solidification. The dynamics analysis revealed that, with an increase in pressure, the dynamics of Mg melt slowed down sharply and the dynamical heterogeneities increased, leading to a denser structure. Atom-level structural analysis using the cluster-type index method suggested that the predominant structure transformed from hexagonal closed-packed to face-centered cubic with increasing pressure from 0 GPa to 5 GPa, and then transformed to the A15 complex crystal structure as the pressure increased above 10 GPa. In addition, the nature of polymorph selection was investigated by analyzing the phonon dispersion of Mg under different pressures. These findings provide a novel insight into polymorphic transitions of Mg under pressure and guide the selection of Mg polymorphs for practical applications.
(Molecular dynamics calculations (Car-Parrinello) and other numerical simulations)
Fund: Project supported by the National Key Research and Development Program of China (Grant No. 2017YFGX090043).
Corresponding Authors:
Hairong Liu
E-mail: liuhairong@hnu.edu.cn
Cite this article:
Wei Liu(刘维), Boqiang Wu(吴博强), Ze'an Tian(田泽安), Yunfei Mo(莫云飞), Tingfei Xi(奚廷斐), Zhiyi Wan(万子义), Rangsu Liu(刘让苏), and Hairong Liu(刘海蓉) Polymorph selection of magnesium under different pressures: A simulation study 2022 Chin. Phys. B 31 016103
[1] Robertson J 2002 Mater. Sci. Eng. R37 129 [2] Duyar C O and Taner Z 2015 Diamond. Relat. Mater.56 29 [3] Casiraghi C, Robertson J and Ferrari A C 2007 Materials Today10 44 [4] Wang S F, Pu J C and Sung J C 2009 Thin Solid Films517 1821 [5] Masteghin M G, Ahmad M, Tas M O, Smith C T G, Stolojan V, Cox D C and Silva S R P 2020 Appl. Phys. Lett.116 103101 [6] Wan S, Wang L, Zhang J and Xue Q 2009 Appl. Surf. Sci.255 3817 [7] Bachmann T A, Alexeev A M, Koelmans W W, Zipoli F, Ou A K, Dou C, Ferrari A C, Nagareddy V K, Craciun M F, Jonnalagadda V P, Curioni A, Sebastian A, Eleftheriou E and Wright C D 2017 IEEE Trans. Nanotechnol.16 806 [8] Liu Z C and Wang L 2020 Nanotechnology31 385204 [9] Caicedo-Davila S, Lopez-Acevedo O, Velasco-Medina J and Avila A 2016 J. Appl. Phys.120 214303 [10] Deringer V L and Csanyi G 2017 Phys. Rev. B95 094203 [11] Galli G, Martin R M, Car R and Parrinello M 1989 Phys. Rev. Lett.62 555 [12] Mathioudakis C, Kopidakis G and Kelires P C 2004 Phys. Rev. B.70 125202 [13] Liu L, Lu F, Tian J, Xia S and Diao Y 2019 Appl. Phys. A125 366 [14] Singh P, Kaur G, Ghorai N, Goswami T, Thakur A and Ghosh H N 2020 Phys. Rev. Appl.14 014087 [15] Kresse G and Furthmuller J 1996 Phys. Rev. B54 11169 [16] Kresse G and Hafner J 1994 Phys. Rev. B49 14251 [17] Kresse G and Furthmuller J 1996 Comp. Mater. Sci.6 15 [18] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett.77 3865 [19] Kresse G and Joubert D 1999 Phys. Rev. B59 1758 [20] Blochl P E 1994 Phys. Rev. B50 17953 [21] Fallon P J, Veerasamy V S, Davis C A, Robertson J, Amaratunga G A J, Milne W I and Koskinen J 1993 Phys. Rev. B48 4777 [22] Monkhorst H J and Pack J D 1976 Phys. Rev. B13 5188 [23] Ozaki T and Kino H 2005 Phys. Rev. B72 045121 [24] Ozaki T and Kino H 2004 Phys. Rev. B69 195113 [25] Ozaki T 2007 Phys. Rev. B75 035123 [26] Ozaki T 2003 Phys. Rev. B67 155108 [27] Kresse G and Furthmuller J 1996 Phys. Rev. B54 11169 [28] Goclon J 2020 Appl. Surf. Sci.532 147267 [29] Bundy F P 1962 Science137 1057 [30] Gao J C, Wu Q S, Persson C and Wang Z J 2021 Comput. Phys. Commun.261 107760 [31] Shumkin G N, Zipoli F, Popov A M and Curioni A 2012 Proc. Comp. Sci.9 641 [32] Ruppert A F, Persans P D, Hughes G J, Liang K S, Abeles B and Lanford W 1991 Phys. Rev. B44 11381 [33] Tripathi M N, Shida K, Sahara R, Mizuseki H and Kawazoe Y 2012 J. Appl. Phys.111 103110 [34] Rios C, Hosseini P, Wright C D, Bhaskaran H and Pernice W H P 2014 Adv. Mater.26 1372 [35] Rios C, Stegmaier M, Hosseini P, Wang D, Scherer T, Wright C D, Bhaskaran H, and Pernice W H P 2015 Nat. Photon.9 725 [36] Rios C, Stegmaier M, Cheng Z G, Youngblood N, Wright C D, Pernice W H P and Bhaskaran H 2018 Opt. Mater. Express8 2455 [37] Wang L, Gong S D, Yang C H and Wen J 2016 Nanotechnol. Rev.5 461 [38] Santini C A, Sebastian A, Marchiori C, Jonnalagadda V P, Dellmann L, Koelmans W W, Rossell M D, Rossel C P and Eleftheriou E 2015 Nat. Commun.6 8600
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