Thermo-mechanical behavior of nano aluminum particles with oxide layers during melting

Journal of Nanoparticle Research

Volumn 12, Issue 8, 2010, Pages 2989-3002

  Puri, Puneesh ^a   Yang, Vigor ^b  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

^b NONE

Author keywords

Aluminum; Melting; Modeling and simulation; Molecular dynamics; Nanoparticles; Oxide

Indexed keywords

ALUMINUM CATION; ALUMINUM CORES; AMORPHOUS OXIDE LAYERS; BULK VALUE; MELTING TEMPERATURES; MODELING AND SIMULATION; MOLECULAR DYNAMICS SIMULATIONS; MULTISCALES; NANOALUMINUM; OXIDE LAYER; OXIDE SHELL; OXIDE THICKNESS; PHASE TRANSFORMATION; SIZE RANGES; STRESS DEVELOPMENT; STRESS FIELD; STRUCTURAL CHANGE; THERMO-MECHANICAL BEHAVIORS; THERMODYNAMIC PARAMETER;

ALUMINUM POWDER METALLURGY; COMPUTER SIMULATION; CORE MELTDOWN; DYNAMICS; IGNITION; MECHANICAL ENGINEERING; MELTING; MOLECULAR DYNAMICS; NANOPARTICLES; STRUCTURAL ANALYSIS;

ALUMINUM;

ALUMINUM DERIVATIVE; CATION; NANOPARTICLE; OXIDE;

ARTICLE; BIOTRANSFORMATION; CHEMICAL INTERACTION; CHEMICAL REACTION; CHEMICAL STRUCTURE; COMBUSTION; CONCEPTUAL FRAMEWORK; CRYSTAL STRUCTURE; DIFFUSION; ENTHALPY; ISOBARIC ISOENTHALPIC REACTION; MECHANICAL STRESS; MELTING POINT; MICRO CANONICAL REACTION; MOLECULAR DYNAMICS; PARTICLE SIZE; PRIORITY JOURNAL; ROOM TEMPERATURE; SIMULATION; STREITZ MINTMIRE POTENTIAL; STRUCTURE ANALYSIS; THERMODYNAMICS; THICKNESS;

EID: 78649906762     PISSN: 13880764     EISSN: 1572896X     Source Type: Journal    
DOI: 10.1007/s11051-010-9889-2     Document Type: Article

References (30)

1. S Alavi DL Thompson 2006 Molecular dynamics simulations of melting of aluminum nanoparticles J Phys Chem A 110 1518 1523 1:CAS:528:DC%2BD2MXhtVehtrfK 10.1021/jp053318s 16435812 (Pubitemid 43235717)
2. S Alavi JW Mintmire DL Thompson 2005 Molecular dynamics simulations of oxidation of aluminum nanoparticles J Phys Chem B 109 209 214 1:CAS:528:DC%2BD2cXhtVejtLnM 10.1021/jp046196x 16851006 (Pubitemid 40120966)
3. Allen MP, Tildesley DJ (1989) Computer simulation of liquids. Oxford Science, Oxford
4. HC Anderson 1980 Molecular dynamics simulations at constant pressure and/or temperature J Chem Phys 72 2384 2393 10.1063/1.439486 1980JChPh..72.2384A
5. Bucher P, Yetter RA, Dryer FL, Vicenzi EP, Parr TP, Hanson DM (2000) Detailed studies on the flame structure of aluminum particle combustion. In: Yang V, Brill TB, Ren WZ (eds) Solid propellant chemistry, combustion and motor interior ballistics. Progress in Astronautics and Aeronautics, vol 185. AIAA, Reston, VA, p 689
6. TJ Campbell G Aral S Ogata RK Kalia A Nakano P Vashishta 2005 Oxidation of aluminum nanoclusters Phys Rev B 71 205413 10.1103/PhysRevB.71.205413 2005PhRvB..71t5413C (Pubitemid 43285166)
7. EL Dreizin 1999 Experimental study of aluminum particle flame evolution in normal and micro-gravity Combust Flame 116 323 333 1:CAS:528: DyaK1cXmsVWhtLg%3D 10.1016/S0010-2180(97)00331-3
8. EL Dreizin 2003 Effect of phase changes on metal particle combustion processes Combust Explos Shock Waves 39 681 693 10.1023/B:CESW.0000007682.37878. 65 (Pubitemid 38067050)
9. W Duan RM Wentzcovitch T Thomson 1998 First principles study of high pressure alumina polymorphs Phys Rev B 57 10363 1:CAS:528:DyaK1cXisVGmsrw%3D 10.1103/PhysRevB.57.10363 1998PhRvB..5710363D
10. JD Gezelter E Rabani BJ Berne 1997 Can imaginary instantaneous normal mode frequencies predict barriers to self-diffusion? J Chem Phys 107 4618 4627 1:CAS:528:DyaK2sXmtVWrsLY%3D 10.1063/1.474822 1997JChPh.107.4618G
11. AP Ilyin AA Gromov VI Vereshchagin EM Popenko VA Surgin H Lehn 2001 Combustion of agglomerated ultrafine aluminum powders in air Combust Explos Shock Waves 37 664 669 10.1023/A:1012928130644
12. LPH Jeurgens WG Sloof FD Tichelaar EJ Mittemeijer 2002 Growth kinetics and mechanisms of aluminum-oxide films formed by thermal oxidation of aluminum J Appl Phys 92 1649 1656 1:CAS:528:DC%2BD38XlsVens7g%3D 10.1063/1.1491591 2002JAP....92.1649J (Pubitemid 34924404)
13. YS Kwon AA Gromov AP Ilyin EM Popenko GH Rim 2003 The mechanism of combustion of superfine aluminum powders Combust Flame 133 385 391 1:CAS:528:DC%2BD3sXkvFersrk%3D 10.1016/S0010-2180(03)00024-5 (Pubitemid 36808727)
14. Little JK (1996) Simulation of droplet evaporation in supercritical environments using parallel molecular dynamics, Ph.D. Dissertation, Penn State
15. S Plimpton 1995 Fast parallel algorithms for short range molecular dynamics J Comput Phys 117 1 19 0830.65120 1:CAS:528:DyaK2MXlt1ejs7Y%3D 10.1006/jcph.1995.1039 1995JCoPh.117....1P
16. P Puri V Yang 2007 Effect of particle size on melting of aluminum at nano scales J Phys Chem C 111 11776 11783 1:CAS:528:DC%2BD2sXnvFOksrg%3D 10.1021/jp0724774 (Pubitemid 47325750)
17. P Puri V Yang 2008 Molecular dynamics simulations of effects of pressure and void size on melting of aluminum J Nanopart Res 11 1117 1127 10.1007/s11051-008-9505-x
18. Puri P, Yang V (2009) A multi-scale theory of ignition and combustion of particulate aluminum. Combust Flame (submitted)
19. Ragab A, Bayouni SE (1999) Engineering solid mechanics fundamentals and applications. CRC Press, New York
20. A Rai D Lee K Park MR Zachariah 2004 Size-resolved kinetic measurements of aluminum nanoparticle oxidation with single particle mass spectrometry J Phys Chem B 108 14793 14795 1:CAS:528:DC%2BD2cXntFWhsbk%3D 10.1021/jp0373402
21. AK Rappe WA Goddard 1991 Charge equilibration for molecular dynamics simulations J Phys Chem 95 3358 3363 1:CAS:528:DyaK3MXhvFaktbo%3D 10.1021/j100161a070
22. CCJ Roohtan 1951 A study of two-center integrals useful in calculations on molecular structure I J Chem Phys 19 1445 1458 10.1063/1.1748100 47210 1951JChPh..19.1445R
23. VI Rozenband NI Vaganova 1992 A strength model of heterogeneous ignition of metal particles Combust Flame 88 113 118 1:CAS:528:DyaK38XhtFCgtLg%3D 10.1016/0010-2180(92)90011-D
24. Shackelford JF, Alexander W (2000) CRC materials science and engineering handbook. CRC Press, Boca Raton
25. J Solca JD Anthony G Steinebrunner B Kircher H Huber 1997 Melting curves for argon calculated from pure theory J Chem Phys 224 253 261 1:CAS:528:DyaK2sXnvF2ktrw%3D 10.1016/S0301-0104(97)00317-0 (Pubitemid 128013954)
26. J Solca AJ Dyson G Steinebrunner B Kirchner H Huber 1998 Melting curves for neon calculated from pure theory J Chem Phys 108 4107 4111 1:CAS:528:DyaK1cXhsVyqtb4%3D 10.1063/1.475808 1998JChPh.108.4107S
27. FH Streitz JW Mintmire 1994 Electrostatic potentials for metal-oxide surfaces and interfaces Phys Rev B 50 11996 12003 1:CAS:528:DyaK2MXhvFCktLk%3D 10.1103/PhysRevB.50.11996 1994PhRvB..5011996S
28. 3 film on oxidation kinetics of aluminum powders Combust Flame 140 310 318 1:CAS:528:DC%2BD2MXhvFyktr4%3D 10.1016/j.combustflame.2004.10.010 (Pubitemid 40327207)
29. MA Trunov M Schoenitz EL Dreizin 2006 Effect of polymorphic phase transformations in alumina layer on ignition of aluminium particles Combust Theo Model 10 603 624 1115.80318 1:CAS:528:DC%2BD28Xntl2ksr8%3D 10.1080/ 13647830600578506 (Pubitemid 44219584)
30. Y Zhou M Karplus KD Ball RS Berry 2002 The distance fluctuation criterion for melting: comparison of square well and more potential modes for clusters and homo polymers J Chem Phys 116 2323 2329 1:CAS:528:DC%2BD38XnsFOisA%3D%3D 10.1063/1.1426419 2002JChPh.116.2323Z (Pubitemid 34159939)