Intercalation of Al into MC (M = Ti, V, Cr)

Journal of the European Ceramic Society

Volumn 29, Issue 13, 2009, Pages 2885-2891

  Music, Denis ^a   Kölpin, Helmut ^a   to Baben, Moritz ^a   Schneider, Jochen M ^a  

^a RWTH AACHEN UNIVERSITY   (Germany)

Author keywords

Carbides; Defects; Density functional theory

Indexed keywords

AL SUBSTITUTION; ATOMIC MECHANISM; COULOMB FORCES; COVALENT CRYSTALS; IONIC CRYSTALS; LOCAL RELAXATION; LOW TEMPERATURES; MAX PHASIS; MIGRATION ENERGY; ORDERING ENERGIES; SPACE GROUPS; TWIN BOUNDARY ENERGY; VACANCY CREATION; VALENCE ELECTRON CONCENTRATION; VAPOR PHASE;

ALUMINUM; CHROMIUM; CRYSTALS; DEFECTS; ELECTRONIC STRUCTURE; POINT DEFECTS; SEMICONDUCTOR COUNTERS; TERNARY SYSTEMS; TITANIUM CARBIDE; VACANCIES;

DENSITY FUNCTIONAL THEORY;

EID: 67349103400     PISSN: 09552219     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jeurceramsoc.2009.03.030     Document Type: Article

References (56)

1. Gozzi D., Guzzardi G., Montozzi M., and Cignini P.L. Kinetics of high temperature oxidation of refractory carbides. Solid State Ionics 101-103 (1997) 1243-1250
2. Hugosson H.W., Jansson U., Johansson B., and Eriksson O. Restricting dislocation movement in transition metal carbides by phase stability tuning. Science 293 (2001) 2434-2437
3. Jhi S.-H., Ihm J., Louie S.G., and Cohen M.L. Electronic mechanism of hardness enhancement in transition-metal carbonitrides. Nature 399 6732 (1999) 132-134
4. Wu Z., Chen X.-J., Struzhkin V.V., and Cohen R.E. Trends in elasticity and electronic structure of transition-metal nitrides and carbides from first principles. Phys. Rev. B 71 21 (2005) 214103
5. Radosevich L.G., and Williams W.S. Thermal conductivity of transition metal carbides. J. Am. Ceram. Soc. 53 1 (1970) 30-33
6. Chien F.R., Ning X.J., and Heuer A.H. Slip systems and dislocation emission from crack tips in single crystal TiC at low temperatures. Acta Mater. 44 6 (1996) 2265-2283
7. Gee M.G., Roebuck B., Lindahl P., and Andren H.-O. Constituent phase nanoindentation of WC/Co and Ti(C,N) hard metals. Mater. Sci. Eng. A 209 1-2 (1996) 128-136
8. Menig R., Meyers M.H., Meyers M.A., and Vecchio K.S. Quasi-static and dynamic mechanical response of Strombus gigas (conch) shells. Mater. Sci. Eng. A 297 1-2 (2001) 203-211
9. Raabe D., Sachs C., and Romano P. The crustacean exoskeleton as an example of a structurally and mechanically graded biological nanocomposite material. Acta Mater. 53 15 (2005) 4281-4292
10. n phases: a new class of solids; thermodynamically stable nanolaminates. Prog. Solid St. Chem. 28 1-4 (2000) 201-281
11. Music D., and Schneider J.M. The correlation between the electronic structure and elastic properties of nanolaminates. JOM 59 7 (2007) 60-64
12. Lin Z.J., Li M.S., and Zhou Y.C. TEM investigations on layered ternary ceramics. J. Mater. Sci. Technol. 23 2 (2007) 145-165
13. Boehm H.-P., Setton R., and Stumpp E. Nomenclature and terminology of graphite-intercalation compounds (IUPAC recommendations 1994). Pure Appl. Chem. 66 9 (1994) 1893-1901
14. Katinonkul W., and Lerner M.M. Graphite intercalation compounds with large fluoroanions. J. Fluorine Chem. 128 4 (2007) 332-335
15. 2. J. Am. Ceram. Soc. 90 7 (2007) 2231-2235
16. 2 and TiC. Mater. Res. Innovat. 3 5 (2000) 286-291
17. 2 upon heating in argon. Chem. Mater. 15 190 (2003) 3716-3720
18. Kooi B.J., Kabel M., Kloosterman A.B., and de Hossan J.Th.M. Reaction layers around SiC particles in Ti: an electron microscopy study. Acta Mater. 47 20 (1999) 3105-3116
19. Music D., Riley D.P., and Schneider J.M. Energetics of point defects in TiC. J. Eur. Ceram. Soc. 29 4 (2009) 773-777
20. Yu R., He L.L., and He H.Q. Effects of Si and Al on twin boundary energy of TiC. Acta Mater. 51 9 (2003) 2477-2484
21. Hohenberg P., and Kohn W. Inhomogeneous electron gas. Phys. Rev. 136 3B (1964) B864-B871
22. Kresse G., and Joubert D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 59 3 (1999) 1758-1775
23. Blöchl P.E. Projector augmented-wave method. Phys. Rev. B 50 24 (1994) 17953-17979
24. Monkhorst H.J., and Pack J.D. Special points for Brillouin-zone integrations. Phys. Rev. B 13 12 (1976) 5188-5192
25. Wilhelmsson O., Rasander M., Carlsson M., Lewin E., Sanyal B., Wiklund U., Eriksson O., and Jansson U. Design of nanocomposite low-friction coatings. Adv. Funct. Mater. 17 10 (2007) 1611-1616
26. Wilhelmsson O., Palmquist J.P., Lewin E., Emmerlich J., Eklund P., Persson P.O.A., Högberg H., Li S., Ahuja R., Eriksson O., Hultman L., and Jansson U. Deposition and characterization of ternary thin films with the Ti-Al-C system by DC magnetron sputtering. J. Cryst. Growth 291 1 (2006) 290-300
27. Birch F. Finite strain isotherm and velocities for single-crystal and polycrystalline NaCl at high-pressures and 300-degree-K. J. Geophys. Res. 83 NB3 (1978) 1257-1268
28. Mattsson T.R., and Mattsson A.E. Calculating the vacancy formation energy in metals: Pt, Pd, and Mo. Phys. Rev. B 66 21 (2002) 214110
29. 3. Phys. Rev. B 78 1 (2008) 014115
30. Van de Walle C.G., and Neugebauer J. First-principles calculations for defects and impurities: applications to III-nitrides. J. Appl. Phys. 95 8 (2004) 3851
31. Momma K., and Izumi F. VESTA: a three-dimensional visualization system for electronic and structural analysis. J. Appl. Cryst. 41 (2008) 653-658
32. Allred A.L., and Rochow E.G. A scale of electronegativity based on electrostatic force. J. Inorg. Nucl. Chem. 5 4 (1958) 264-268
33. Henkelman G., Arnaldsson A., and Jónsson H. A fast and robust algorithm for Bader decomposition of charge density. Comp. Mater. Sci. 36 3 (2006) 354-360
34. Sanville E., Kenny S.D., Smith R., and Henkelman G. Improved grid-based algorithm for Bader charge allocation. J. Comp. Chem. 28 5 (2007) 899-908
35. Shimada S., Watanabe J., Kodaira K., and Matsushita T. Flux growth and characterization of TiC crystals. J. Mater. Sci. 24 7 (1989) 2513-2515
36. x from 1.5 to 40 eV determined by electron-energy-loss spectroscopy. Phys. Rev. B 30 3 (1984) 1155-1163
37. Jian W., Xiangyi C., Nan Y., and Zhengzhi F. Formation of NaCl-type Cr carbide by carbon ion implantation. Appl. Phys. A 56 (1993) 307-309
38. Dodd S.P., Cankurtaran M., and James B. Ultrasonic determination of the elastic and nonlinear acoustic properties of transition-metal carbide ceramics: TiC and TaC. J. Mater. Sci. 38 6 (2003) 1107-1115
39. 1-x. Phys. Rev. B 63 16 (2001) 165116
40. 0.85 up to 53 GPa. Int. J. Ref. Met. Hard Mater. 22 2-3 (2004) 129-132
41. Häglund J., Grimvall G., Jarlborg T., and Fernández Guillerment A. Band structure and cohesive properties of 3d-transition-metal carbides and nitrides with the NaCl-type structure. Phys. Rev. B 43 18 (1991) 14400-14408
42. Grechnev A., Ahuja R., and Eriksson E. Balanced crystal orbital overlap population-a tool for analyzing chemical bonds in solids. J. Phys.: Condens. Matter 15 45 (2003) 7751-7761
43. Armiento R., and Mattsson A.E. Functional designed to include surface effects in self-consistent density functional theory. Phys. Rev. B 72 8 (2005) 085108
44. 2. Appl. Phys. Lett. 84 9 (2004) 1492-1494
45. Abrikosov I.A., Niklasson A.M.N., Simak S.I., Johansson B., Ruban A.V., and Skriver H.L. Order-N Green's function technique for local environment effects in alloys. Phys. Rev. Lett. 76 22 (1996) 4203-4206
46. Abrikosov I.A., Simak S.I., Johansson B., Ruban A.V., and Skriver H.L. Locally self-consistent Green's function approach to the electronic structure problem. Phys. Rev. B 56 15 (1997) 9319-9334
47. xN. J. Appl. Phys. 100 9 (2006) 094906
48. Gong H.R., Kong L.T., and Liu B.X. Metastability of an immiscible Cu-Mo system calculated from first-principles and a derived n-body potential. Phys. Rev. B 69 2 (2004) 024202
49. Katzke H., Tolédano P., and Depmeier W. Theory of morphotropic transformations in vanadium oxides. Phys. Rev. B 68 2 (2003) 024109
50. Bragg W.L., and Williams E.J. The effect of thermal agitation on atomic arrangement in alloys. Proc. Roy. Soc. London 145 (1934) 699-730
51. Becker R. Ann. Phys. 32 (1938) 128-140
52. 3-partial derivative thin films. J. Mater. Res. 18 1 (2003) 188-194
53. 2 thin films. Acta Mater. 55 4 (2007) 1479-1488
54. Kittel C. Introduction to Solid State Physics (1996), John Wiley & Sons, Inc., New York p. 78
55. Pornprasertsuk R., Ramanarayanan P., Musgrave C.B., and Prinz F.B. Predicting ionic conductivity of solid oxide fuel cell electrolyte from first principles. J. Appl. Phys. 98 10 (2005) 103513
56. Harris R.M., and Bristowe P.D. Computer modeling of slip in TiC. Philos. Mag. A 79 3 (1999) 705-721