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Chemical bonding and mechanical properties of M2AC (M = Ti, V, Cr, A = Al, Si, P, S) ceramics from first-principles investigations

Published online by Cambridge University Press:  31 January 2011

Ting Liao ,
Jingyang Wang  and
Yanchun Zhou
Ting Liao
Affiliation:
Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China; and Graduate School of Chinese Academy of Sciences, Beijing 100039, China
Jingyang Wang*
Affiliation:
Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016; and International Centre for Materials Physics, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China
Yanchun Zhou
Affiliation:
Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China
*
a) Address all correspondence to this author. e-mail: jywang@imr.ac.cn
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Abstract

MAX-phase carbides (M is an early transition metal, A is an A-group element) exhibit an interesting bonding characteristic of alternative stacking of strong M–C bonds and relatively weak M–A bonds in one direction. In the present first-principles total energy calculations, we establish the relationship between mechanical properties and electronic structure for ternary M2AC (M = Ti, V, Cr, A = Al, Si, P, S) carbides. By systematically tuning elements on the M and A sites, pronounced enhancements of bulk modulus, elastic stiffness, and ideal shear strength are achieved in V-containing V2AC (A = Al, Si, P, and S) carbides. It is suggested that tailoring on the A site is more efficient than on the M site in strengthening the mechanical properties of studied serial carbides. The results highlight a general trend for tailor-made mechanical properties of ternary M2AC carbides by control of chemical bonding.

Keywords

Electronic structureSimulation
Type
Articles
Information
Journal of Materials Research , Volume 24 , Issue 2 , February 2009 , pp. 556 - 564
Copyright
Copyright © Materials Research Society 2009

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References

REFERENCES

1.Barsoum, M.W.: The M (N+1)AX (N) phases: A new class of solids: Thermodynamically stable nanolaminates. Prog. Solid State Chem. 28, 201 (2000)Google Scholar
2.Wang, J.Y., Zhou, Y.C.: Dependence of elastic stiffness on electronic band structure of nanolaminate M 2AlC (M = Ti, V, Nb, and Cr) ceramics. Phys. Rev. B 69, 214111 (2004)CrossRefGoogle Scholar
3.Wang, J.Y., Zhou, Y.C.: Polymorphism of Ti3SiC2 ceramic: First-principles investigations. Phys. Rev. B 69, 144108 (2004)CrossRefGoogle Scholar
4.Liao, T., Wang, J.Y., Zhou, Y.C.: Deformation modes and ideal strengths of ternary layered Ti2AlC and Ti2AlN from first-principles calculations. Phys. Rev. B 73, 214109 (2006)CrossRefGoogle Scholar
5.Sun, Z.M., Ahuja, R., Schneider, J.M.: Theoretical investigation of the solubility in (MxM'(2–x))AlC (M and M' = Ti, V, Cr). Phys. Rev. B 68, 224112 (2003)CrossRefGoogle Scholar
6.Kumar, R.S., Rekhi, S., Cornelius, A.L., Barsoum, M.W.: Compressibility of Nb2AsC to 41 GPa. Appl. Phys. Lett. 86, 111904 (2005)CrossRefGoogle Scholar
7.Liao, T., Wang, J.Y., Zhou, Y.C.: Superior mechanical properties of Nb2AsC to those of other layered ternary carbides: A first-principles study. J. Phys. Condens. Matter 18, L527 (2006)CrossRefGoogle Scholar
8.Hug, G.: Electronic structures of and composition gaps among the ternary carbides Ti2MC. Phys. Rev. B 74, 184113 (2006)CrossRefGoogle Scholar
9.Segall, M.D., Lindan, P.L.D., Probert, M.J., Pickard, C.J., Hasnip, P.J., Clark, S.J., Payne, M.C.: First-principles simulation: Ideas, illustrations and the CASTEP code. J. Phys. Condens. Matter 14, 2717 (2002)Google Scholar
10.Vanderbilt, D.: Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B 41, 7892 (1990)Google Scholar
11.Perdew, J.P., Cherary, J.A., Vosko, S.H., Jackson, K.A., Pederson, M.R., Singh, D.J., Fiolhais, C.: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. Phys. Rev. B 46, 6671 (1992)Google Scholar
12.Monkhorst, H.J., Pack, J.D.: Special points for Brillouin-zone integrations. Phys. Rev. B 16, 1748 (1977)Google Scholar
13.Dronskowski, R., Blöchl, P.E.: Crystal orbital Hamilton populations (COHP)-energy resolved visualization of chemical bonding in solids based on density-functional calculations. J. Phys. Chem. 97, 8617 (1993)CrossRefGoogle Scholar
14.Blaha, P., Schwarz, K., Luitz, J.: Computer Code WIEN2k(Karlheinz Schwarz, Technical University Wien Vienna 1999)Google Scholar
15.Tank, R., Jepsen, O., Burkhardt, A., Andersen, O.K.: The Stuttgart TB-LMTO-ASA Program version 47 (MPI für Festkörperforschung, Stuttgart Germany 1996)Google Scholar
16.Milman, V., Warren, M.C.: Elasticity of hexagonal BeO. J. Phys. Condens. Matter 13, 241 (2001)CrossRefGoogle Scholar
17.Jhi, S.H., Louie, S.G., Cohen, M.L., Morris, J.W. Jr.: Mechanical instability and ideal shear strength of transition metal carbides and nitrides. Phys. Rev. Lett. 87, 075503 (2001)CrossRefGoogle ScholarPubMed
18.Jhi, S.H., Ihm, J., Louie, S.G., Cohen, M.L.: Electronic mechanism of hardness enhancement in transition-metal carbonitrides. Nature 399, 132 (1999)CrossRefGoogle Scholar
19.Clatterbuck, D.M., Chrzan, D.C., Morris, J.W. Jr.: The ideal strength of iron in tension and shear. Acta Mater. 51, 2271 (2003)Google Scholar
20.Roundy, D., Krenn, C.R., Cohen, M.L., Morris, J.W. Jr.: Ideal shear strengths of fcc aluminum and copper. Phys. Rev. Lett. 82, 2713 (1999)CrossRefGoogle Scholar
21.Ogata, S., Hirosaki, N., Koce, C., Shibutani, Y.: An ab initio study of the ideal tensile and shear strength of single-crystal beta-Si3N4. J. Mater. Res. 18, 1168 (2003)Google Scholar
22.Zhang, Y., Sun, H., Chen, C.F.: Structural deformation, strength, and instability of cubic BN compared to diamond: A first-principles study. Phys. Rev. B 73, 144115 (2006)CrossRefGoogle Scholar
23.Mattesini, M., Matar, S.F.: Density-functional theory investigation of hardness, stability, and electron-energy-loss spectra of carbon nitrides with C11N4 stoichiometry. Phys. Rev. B 65, 075110 (2002)CrossRefGoogle Scholar
24.Wang, S., Gudipati, R., Rao, A.S., Bostelmann, T.J., Shen, Y.G.: First-principles calculations for the elastic properties of nanostructured superhard TiN/SixNy superlattices. Appl. Phys. Lett. 91, 081916 (2007)CrossRefGoogle Scholar
25.Farber, L., Barsoum, M.W., Zavaliangos, A., El-Raghy, T.: Dislocations and stacking faults in Ti3SiC2. J. Am. Ceram. Soc. 81, 1677 (1998)CrossRefGoogle Scholar
26.Barsoum, M.W., Farber, L., El-Raghy, T.: Dislocations, kink bands, and room-temperature plasticity of Ti3SiC2. Metall. Mater. Trans. A 30, 1727 (1999)CrossRefGoogle Scholar
27.Manoun, B., Gulve, R.P., Saxena, S.K., Gupta, S., Barsoum, M.W., Zha, C.S.: Compression behavior of M 2AlC (M = Ti, V, Cr, Nb, and Ta) phases to above 50 GPa. Phys. Rev. B 73, 024110 (2006)CrossRefGoogle Scholar
28.Fang, C.M., Ahuja, R., Eriksson, O.: Prediction of MAX phases, VN+1SiCN (N = 1, 2), from first-principles theory. J. Appl. Phys. 101, 013511 (2007)Google Scholar
29.Sun, Z.M., Li, S., Ahuja, R., Schneider, J.M.: Calculated elastic properties of M 2AlC (M = Ti, V, Cr, Nb, and Ta). Solid State Commun. 129, 589 (2004)CrossRefGoogle Scholar
30.Kulkarni, S.R., Vennila, R.S., Phatak, N.A., Saxena, S.K., Zha, C.S., El-Raghy, T., Barsoum, M.W., Luo, W., Ahuja, R.: Study of Ti2SC under compression up to 47 GPa. J. Alloys Compd. 448, L1 (2008)Google Scholar
31.Vitos, L., Korzhavyi, P.A., Johansson, B.: Elastic property maps of austenitic stainless steels. Phys. Rev. Lett. 88, 055501 (2002)CrossRefGoogle ScholarPubMed
32.Music, D., Sun, Z.M., Schneider, J.M.: Structure and bonding of (MSbP)-Sb-2 (M=Ti, Zr, Hf). Phys. Rev. B 71, 092102 (2005)Google Scholar
33.Music, D., Schneider, J.M.: Elastic properties of MFe3N (M = Ni, Pd, Pt) studied by ab initio calculations. Appl. Phys. Lett. 88, 031914 (2006)Google Scholar