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Titanium (Ti) has many advantages including high specific strength, low density, and biocompatibility, and is an excellent option for biomedical implant applications. Traditionally manufacturing processes have great difficulties in processing the hexagonal α-Ti with complex geometries, which would be transformed into the BCC β-Ti at high temperatures. Additive manufacturing (AM) or metal three-dimensional(3D) printing has made it possible to accurately fabricate Ti products with complex morphology. As nanoparticles have been used in the AM processing, an interesting issue arises naturally to understand packing changes of Ti particles with nanometer size during heating and cooling. The information provides the possibility in understanding the processing-structure-property-performance relations in the AM processes with the intent of producing the desirable microstructural features, and thus achieving the mechanical properties comparable or even superior to the conventionally manufactured parts. Because of lacking appropriate experimental techniques, computational approach becomes a good option to obtain various static and dynamic properties of metals reliably, in bulk or surface configurations. On a nanoscale, as the number of atoms in one particle increases, the computational cost increases exponentially and the data complexity increases correspondingly. Molecular dynamics (MD) simulation is a well-established technique to characterize microscopic details in these systems involving combined behaviors of atom movements and locally structural rearrangements. In this paper we conduct the simulations within the framework of embedded atom method provided by Pasianot et al. to study packing transformations of Ti nanoparticles upon heating and cooling on an atomic scale. Based on the calculation of the potential energy per atom, pair distribution function, pair analysis, and the specific heat capacity, the results show that the particle size and temperature changes play key roles in the packing transformations. Small size particles preferentially form icosahedral geometries. As the particle size increases, particles can hold their HCP packing at room temperature. Upon heating, the structural transformation from HCP to BCC occurs in these large size particles, and there coexist the HCP structure and the BCC structure. At a high temperature, these particles present the melting behavior similar to that of the bulk phase. When the molten particles are cooled, the atoms in the particles undergo melting-BCC-HCP structural transition, and the freezing temperature lags behind the melting temperature. The simulations provide an estimate of the critical size, and are applicable to classical theory for melting the Ti particles.
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Keywords:
- metal /
- nanoparticles /
- computer simulation /
- phase transition
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[1] Sharpless N E, DePinho R A 2007 Nat. Rev. Mol. Cell Biol. 8 703
Google Scholar
[2] Griffith L G, Naughton G 2002 Science 295 1009
Google Scholar
[3] Stoltz J 2012 Regener. Med. Cell. Ther. 77 111
[4] Amini A R, Laurencin C P, Nukavarapu S P 2012 Crit. Rev. Biomed. Eng. 40 363
Google Scholar
[5] Wysocki B, Idaszek J, Szlązak K, Strzelczyk K, Brynk T, Kurzydlowski K J, Święszkoski W 2016 Materials 9 197215
[6] Elias C N, Lima J H C, Valiev R, Meyers M A 2008 JOM 60 46
[7] Attar H, Calin M, Zhang L C, Scudino S, Eckert J 2014 Mater. Sci. Eng. A 593 170
Google Scholar
[8] Zhang L C, Attar H 2016 Adv. Eng. Mater. 18 463
Google Scholar
[9] Froes F H 2012 Adv. Mater. Processes 170 16
[10] Urlea V, Brailovski V 2017 J. Mater. Process. Technol. 242 1
Google Scholar
[11] Herzog D, Sevda V, Wycik E, Emmelmann C 2016 Acta Mater. 117 371
Google Scholar
[12] Bourell D, Kruth J P, Leu M, Levy G, Rosen D, Beese A M, Clare A 2017 CIRP Annals Manuf. Technol. 66 659
Google Scholar
[13] Liu Y J, Li S J, Wang H L, Hou W T, Hao Y L, Yang R, Sercombe T B, Zhang L C 2016 Acta Mater. 113 56
Google Scholar
[14] Prashanth K G, Shahabi H S, Attar H, Srivastava V C, Ellendt N, Uhlenwinkel V, Eckert J, Scudino S 2015 Add. Manuf. 6 1
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[16] Gu D D, Meiners W, Wissenbach K, Poprawe R 2012 Int. Mater. Rev. 57 133
Google Scholar
[17] Sames W J, List F A, Pannala S, Dehoff R R, Babu S S 2016 Int. Mat. Rev. 61 315
Google Scholar
[18] Piseri P, Mazza T, Bongiorno G, Lenardi C, Ravagnan L, Foglia F D, DiFonzo F, Coreno M, DeSimone M, Prince K C, Milani P 2006 New J. Phys. 8 136
Google Scholar
[19] Qu X 2017 Mater. Sci. Technol. 33 822
Google Scholar
[20] Buesser B, Pratsinis S E 2015 J. Phys. Chem. C 119 10116
Google Scholar
[21] Mazzone A M 2000 Philos. Mag. B 80 95
Google Scholar
[22] Chepkasov I V, Gafner Y Y, Gafner S L 2016 J. Aerosol Sci. 91 33
Google Scholar
[23] Gould A L, Logsdail A J, Catlow C R A 2015 J. Phys. Chem. C 119 623
Google Scholar
[24] Mottet C, Rossi G, Baletto F, Ferrando R 2005 Phys. Rev. Lett. 95 035501
Google Scholar
[25] Zhang L 2016 J. Phys. Soc. Jpn. 85 054602
[26] Levchenko E V, Evteev A V, Lorscheider T, Belova I V, Murch G E 2013 Comput. Mater. Sci. 79 316
Google Scholar
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[29] Mendelev M I, Underwood T L, Ackland G J 2016 J. Chem. Phys. 145 154
[30] Farkas D 1994 Modell. Simul. Mater. Sci. Eng. 2 975
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[31] Pasianot R, Savino E 1992 Phys. Rev. B 45 12704
Google Scholar
[32] Rose J H, Smith J R, Guinea F, Ferrante J 1984 Phys. Rev. B 29 2963
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Google Scholar
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Google Scholar
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Zhang L, Li W, Liu Y L, Sun B Z, Wang J Q 2011 Acta Metall. Sin. 47 1080
[35] 宋成粉, 樊沁娜, 李蔚, 刘永利, 张林 2011 物理学报 60 063104
Google Scholar
Song C F, Fan Q N, Li W, Liu Y L, Zhang L 2011 Acta Phys. Sin. 60 063104
Google Scholar
[36] Tayson W R, Miller W A 1977 Surf. Sci. 62 267
Google Scholar
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Google Scholar
Ji D P, Wang S Q 2015 Acta Metall. Sin. 51 597
Google Scholar
[39] 汤剑锋 2016 博士学位论文(长沙: 湖南大学)
Tang J F 2016 Ph. D. Dissertation (Changsha: Hunan University) (in Chinese)
[40] Lewis L J, Jensen P, Barrat J L 1997 Phys. Rev. B 56 2248
Google Scholar
[41] Kofman R, Cheyssac P, Aouaj A, Lereah Y, Deutschera G, Ben-Davida T, Penissonc J M, Bourret A 1994 Surf. Sci. 303 231
Google Scholar
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Google Scholar
Feng D L, Feng Y H, Zhang X X 2013 Acta Phys. Sin. 62 083602
Google Scholar
[43] 汪志刚, 吴亮, 张杨, 文玉华 2011 物理学报 60 096105
Wang Z G, Wu L, Zhang Y, Wen Y H 2011 Acta Phys. Sin. 60 096105
[44] Zhang L, Sun H X 2010 Phys. Status. Solidi. A 207 1178
Google Scholar
[45] Xu S N, Zhang L, Qi Y, Zhang C B 2010 Phys. B 405 632
Google Scholar
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