First-principles calculations of the thermal stability of Ti 3SiC2(0001) surfaces

Surface Science

Volumn 605, Issue 23-24, 2011, Pages 2087-2091

  Orellana, Walter ^a   Gutiérrez, Gonzalo ^b  

^a UNIVERSIDAD ANDRÉS BELLO   (Chile)

^b UNIVERSITY OF CHILE   (Chile)

Author keywords

Ab initio molecular dynamics; MAX phases; Thermal stability

Indexed keywords

AB INITIO; AB INITIO MOLECULAR DYNAMICS; ATOMIC-SCALE MECHANISMS; C ATOMS; CRYSTALLINE STRUCTURE; DENSITY-FUNCTIONAL THEORY CALCULATIONS; DISORDERED STRUCTURES; DYNAMICAL PROPERTIES; FIRST-PRINCIPLES CALCULATION; HIGH TEMPERATURE; LAYERED CERAMICS; MAX PHASIS; MD SIMULATION; MOLECULAR DYNAMIC SIMULATIONS; STABLE SURFACES; SURFACE CONFIGURATION; SURFACE ENERGIES;

CALCULATIONS; CRYSTAL ATOMIC STRUCTURE; DENSITY FUNCTIONAL THEORY; INTERFACIAL ENERGY; MOLECULAR DYNAMICS; SILICON; SILICON CARBIDE; SURFACE CHEMISTRY; TITANIUM CARBIDE;

THERMODYNAMIC STABILITY;

EID: 80053574578     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2011.08.011     Document Type: Article

References (29)

1. W. Jeitschko, H. Nowotny, and F. Benesovsky Montash. fur Chem. 98 1967 329
2. M.W. Barsoum Prog. Sol. St. Chem. 28 2000 201
3. H.B. Zhang, Y.W. Bao, and Y.C. Zhou J. Mater. Sci. Technol. 25 2009 1
4. Z.M. Sun, Y.C. Zhou, and M.S. Li Corros. Sci. 43 2001 1095
5. M.W. Barsoum, T. El-Raghy, and L.U.J.T. Ogbuji J. Electrochem. Soc. 144 1997 2508
6. H.B. Zhang, Y.C. Zhou, Y.W. Bao, and J.Y. Wang J. Mater. Res. 21 2006 402
7. H.B. Zhang, X. Wang, K.G. Nickel, and Y.C. Zhou Scr. Mater. 59 2008 746
8. R. Radakrishnan, J.J. Williams, and M. Akinc J. Alloys Compd. 285 1999 85
9. Y. Du, J.C. Schuster, H. Seifert, and F. Aldinger J. Am. Ceram. Soc. 83 2000 197
10. Z. Sun, Y. Zhou, and J. Zhou Philos. Mag. Lett. 80 2000 289
11. Z. Sun, J. Zhou, D. Music, R. Ahuja, and J.M. Schneider Scr. Mater. 54 2006 105
12. T. Okano, T. Yano, and T. Iseki Trans. Met. Soc. Jpn. 14A 1993 597
13. C. Racault, F. Langlais, and R. Naslain J. Mater. Sci. 29 1994 3384
14. I.M. Low Mater. Lett. 58 2004 927
15. I.M. Low, Z. Oo, and K.E. Prince J. Am. Ceram. Soc. 90 2007 2610
16. P. Eklund, C. Virojanadara, J. Emmerlich, L.I. Johansson, H. Högberg, and L. Hultman Phys. Rev. B 74 2006 045417
17. J. Emmerlich, D. Music, P. Eklund, O. Wilhemlsson, U. Jansson, J.M. Schneider, H. Högberg, and L. Hultman Acta Materialia 55 2007 1497
18. D.P. Riley, and E.H. Kisi J. Am. Ceram. Soc. 90 2007 2231
19. D. Music, D.P. Riley, and J.M. Schneider J. Eur. Ceram. Soc. 29 2009 773
20. M.W. Barsoum, T. El-Raghy, C.J. Rawn, W.D. Porter, H. Wang, E.A. Payzant, and C.R. Hubbard J. Phys. Chem. Sol. 60 1999 429
21. H.Z. Zhang, and S.Q. Wang Acta Materialia 55 2007 4645
22. Z. Wang, S. Tsukimoto, M. Saito, and Y. Ikuhara Phys. Rev. B 79 2009 045318
23. Z. Sun, and R. Ahuja Appl. Phys. Lett. 88 2006 161913
24. D. Music, Z. Sun, R. Ahuja, and J.M. Schneider Surf. Sci. 601 2007 896
25. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
26. J.M. Soler, E. Artacho, J.D. Gale, A. García, J. Junquera, P. Ordejón, and D. Sánchez-Portal J. Phys. Condens. Matter 14 2002 2745
27. S. Nosé Mol. Phys. 52 1984 255
28. N.J. Lane, S.C. Vogel, and M. Barsoum Phys. Rev. B 82 2010 174109
29. Y. Waseda, and K. Suzuki Z. Phys. B 20 1975 339