Hostname: page-component-77c89778f8-vsgnj Total loading time: 0 Render date: 2024-07-17T15:11:44.013Z Has data issue: false hasContentIssue false
  • English
  • Français

First-principle investigation of electronic structure and mechanical properties of AlMgB14

Published online by Cambridge University Press:  31 January 2011

Liwen F Wan  and
Scott P Beckman
Liwen F Wan
Affiliation:
wliwen@iastate.edu, Iowa State University, Material Science and Engineering, Ames, Iowa, United States
Scott P Beckman
Affiliation:
sbeckman@iastate.edu
Get access

Abstract

The structural and electronic properties of AlMgB14 are investigated using ab initio methods. The impact of vacancies and electron doping on the crystal’s atomic and electronic structure is investigated. It is found that removing metal atoms does not influence the density of states, except for changes to the Fermi energy. The density of states of the off-stoichiometric Al0.75Mg0.75B14 crystal and the AlMgB14 crystal with five electrons removed are nearly identical. The removal of six electrons results in an 11% contraction in the crystal’s volume. This is associate with the removal of electrons from the B atoms’ 2p-states.

Keywords

Bhardnesssimulation
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1224: Symposia FF/GG – Mechanical Behavior at Small Scales — Experiments and Modeling , 2009 , 1224-FF11-02
Copyright
Copyright © Materials Research Society 2010

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

1 Shaw, M.C., Metal Cutting Principles Principles. Second ed. 2005, New York: Oxford University Press. 651.Google Scholar
2 Finnie, I., Some Reflections on the Past and Future of Erosion. Wear, 1995. 186(1): p. 1–10.Google Scholar
3 Veprek, S., The search for novel, superhard materials. Journal of Vacuum Science & Technology A, 1999. 17(5): p. 2401–2420.Google Scholar
4 Cselle, T. and Barimani, A., Today's applications and future developments of coatings for drills and rotating cutting tools. Surface & Coatings Technology, 1995. 77(1-3): p. 712–718.Google Scholar
5 Manufacturing in America: A Comprehensive Strategy to Address the Challenges to U.S. Manufacturers anufacturers. 2004, U.S. Department of Commerce: Washington D.C.Google Scholar
6 Haines, J., Leger, J.M., and Bocquillon, G., Synthesis and design of superhard materials. Annual Review of Materials Research, 2001. 31: p. 1–23.Google Scholar
7 Lazar, P. and Podloucky, R., Mechanical prop properties of superhard BC5. erties Applied Physics Letters, 2009. 94(25): p. 251904.Google Scholar
8 Cook, B.A., Harringa, J.L., Lewis, T.L., and Russell, A.M., A new class of ultra ultra-hard materials based on AlMgB14. Scripta Materialia, 2000. 42(6): p. 597–602.Google Scholar
9 Lewis, T.L., A study of selected properties and applications of AlMgB14 and related composites: Ultra Ultra-hard materials materials, in Materials Science and Engineering Engineering. 2001, Iowa State University: Ames.Google Scholar
10 Kolpin, H., Music, D., Henkelman, G., and Schneider, J.M., Phase stability and elastic properties of XMgB14 studied by ab initio calculations (X = Al, Ge, Si, C, Mg, Sc, Ti, V, Zr, Nb, Ta, Hf). Physical Review B, 2008. 78(5): p. 054122.Google Scholar
11 Lowther, J.E., Superhard materials. Physica Status Solidi B B-Basic Research, 2000. 217(1): p. 533–543.Google Scholar
12 Adasch, V., Hess, K.U., Ludwig, T., Vojteer, N., and Hillebrecht, H., Synthesis and crystal structure of MgB12. Journal of Solid State Chemistry, 2006. 179(9): p. 2916–2926.Google Scholar
13 Adasch, V., Hess, K.U., Ludwig, T., Vojteer, N., and Hillebrecht, H., Synthesis, cry crystal stal structure, and properties of two modifications of MgB12C2. Chemistry Chemistry-a European Journal, 2007. 13(12): p. 3450–3458.Google Scholar
14 Adasch, V., Hess, K.U., Ludwig, T., Vojteer, N., and Hillebrecht, H., Synthesis and crystal structure of Mg2B24C, a new boron boron-rich bori boride related to “tetragonal boron I”. de Journal of Solid State Chemistry, 2006. 179(7): p. 2150–2157.Google Scholar
15 Guette, A., Barret, M., Naslain, R., Hagenmuller, P., Tergenius, L.E., and Lundstrom, T., Crystal Crystal-Structure of Magnesium Heptaboride Mg2b14. Journal of the Less Less-Common Metals, 1981. 82(1-2): p. 325–334.Google Scholar
16 Peters, J.S., Hill, J.M., and Russell, A.M., Direct reaction synthesis of Mg2B14 from elemental precursors. Scripta Materialia, 2006. 54(5): p. 813–816.Google Scholar
17 Higashi, I., Kobayashi, M., Okada, S., Hamano, K., and Lundstrom, T. L, undstrom, Boron Boron-Rich Crystals in Al Al-M-B (M = Li, Be, Mg) Systems Grown from High High-Temperature Aluminum Solutions. Journal of Crystal Growth, 1993. 128(1-4): p. 1113–1119.Google Scholar
18 Okada, S., Tanaka, T., Sato, A., Shishido, T., Kudou, K., Nakajima, K., and Lundstrom, T., Crystal growth and structure refinement of a new higher boride NaAlB14. Journal of Alloys and Compounds, 2005. 395(1-2): p. 231–235.Google Scholar
19 Lee, Y. and Harmon, B.N., First principles calculation of elastic properties of AlMgB14. Journal of Alloys and Compound Compounds, 2002. s, 338(1-2): p. 242–247.Google Scholar
20 Letsoalo, T. and Lowther, J.E., Systematic trends in boron icosahedral structured materials. Physica B B-Condensed Matter, 2008. 403(17): p. 2760–2767.Google Scholar
21 Teter, D.M., Computational alchemy: The search for new superhard mater materials. Mrs Bulletin, 1998. 23(1): p. 22–27.Google Scholar
22 Hohenberg, P. and Kohn, W., Inhomogeneous Electron Gas. Physical Review B, 1964. 136(3B): p. B864.Google Scholar
23 Kohn, W. and Sham, L.J., Self Self-Consistent Equations Including Exchange and Correlation Effects. Physical Review Review, 1965. 140(4A): p. 1133.Google Scholar
24 Martin, R.M., Electronic structure : basic theory and practical methods methods. 2004, Cambridge; New York: Cambridge University Press.Google Scholar
25 Perdew, J.P. and Wang, Y., Accurate and Simple Analytic Representation of the Electron Electron-Gas Correl Correlation ation-Energy. Physical Review B, 1992. 45(23): p. 13244–13249.Google Scholar
26 Vanderbilt, D., Soft Self Self-Consistent Pseudopotentials in a Generalized Eigenvalue Formalism. Physical Review B, 1990. 41(11): p. 7892–7895.Google Scholar
27 Ihm, J., Zunger, A., and Cohen, M.L., Momentum Momentum-Sp Space Formalism for the Total Energy of ace Solids. Journal of Physics C C-Solid State Physics, 1979. 12(21): p. 4409–4422.Google Scholar
28 Monkhorst, H.J. and Pack, J.D., Special Points for Brillouin Brillouin-Zone Integrations. Physical Review B, 1976. 13(12): p. 5188–5192.Google Scholar
29 Makov, G. and Payne, M.C., Periodic Boundary Boundary-Conditions in Ab Ab-Initio Calculations. Physical Review B, 1995. 51(7): p. 4014–4022.Google Scholar
30 Lowdin, P.-O., On the Non Non-Orthogonality Problem Connected with the Use of Atomic Wave Functions in the Theory of Molecules and Crysta Crystals.. The Journal of Chemical Physics, 1950. 18(3): p. 365–375.Google Scholar