Density functional theory calculations on the structural and mechanical properties of two intermetallic compounds, and , are reported. The first-principles calculations predict the lattice constants and elastic constants of these Sn-based compounds. The results for lattice constants are found to be within 3% error of the experimental values. Bounds on polycrystalline elastic properties were then obtained, and these are close to the range of experimental values reported. The results provide further evidence for the usefulness and applicability of first-principles calculations when experimental data are sparse or unavailable.
REFERENCES
1.
L.
Schlapbach
and A.
Züttel
, Nature (London)
414
, 353
(2001
).2.
T. K.
Hooghan
, R. F.
Pinizzotto
, J. H.
Watkins
, and T.
Okabe
, J. Mater. Res.
11
, 2474
(1996
).3.
4.
D.
Larcher
, L. Y.
Beaulieu
, D. D.
MacNiel
, and J. R.
Dahn
, J. Electrochem. Soc.
147
, 1658
(2000
).5.
S.
Sharma
, L.
Fransson
, E.
Sjöstedt
, L.
Nordström
, B.
Johansson
, and K.
Edström
, J. Electrochem. Soc.
150
, A330
(2003
).6.
I.
Amadei
, S.
Panero
, B.
Scrosati
, G.
Cocco
, and L.
Schiffni
, J. Power Sources
143
, 227
(2005
).7.
X.-Q.
Cheng
and P. F.
Shi
, J. Alloys Compd.
391
, 241
(2005
).8.
H.-Y.
Lee
, S.-W.
Jang
, S.-M.
Lee
, S.-J.
Lee
, and H.-K.
Baik
, J. Power Sources
112
, 8
(2002
).9.
10.
11.
G.
Ghosh
, J. Mater. Res.
19
, 1439
(2004
).12.
K.
Mohankumar
and A. A. O.
Tay
, 2004 Electronics Packaging Technology Conference
(IEEE
, Piscataway, NJ
, 2004
), pp. 483
–489
.13.
H. J.
Albrecht
, A.
Juritza
, K.
Müller
, J.
Sterthaus
, J.
Villian
, and A.
Vogliano
, 2003 Electronics Packaging Technology Conference
(IEEE
, Piscataway, NJ
, 2003
), pp. 726
–731
.14.
G.-Y.
Jang
, J.-W.
Lee
, and J.-G.
Duh
, J. Electron. Mater.
33
, 1103
(2004
).15.
16.
X.
Deng
, M.
Koopman
, N.
Chawla
, and K. K.
Chawla
, Mater. Sci. Eng., A
364
, 240
(2004
).17.
R. R.
Chromik
, R. P.
Vinci
, S. L.
Allen
, and M. R.
Notis
, J. Mater. Res.
18
, 2251
(2003
).18.
19.
Z.
Chen
, M.
He
, B.
Balakrishnan
, and C. C.
Chum
, Mater. Sci. Eng., A
423
, 107
(2006
).20.
P.
Hohenberg
and W.
Kohn
, Phys. Rev.
136
, B864
(1964
).21.
W.
Kohn
and L.
Sham
, Phys. Rev.
140
, A1133
(1965
).22.
V.
Milman
, B.
Winkler
, J.
White
, C.
Pickard
, M.
Payne
, E.
Akhmatskaya
, and R. H.
Nobes
, Int. J. Quantum Chem.
77
, 895
(2000
).23.
M.
Mehl
, J.
Osburn
, D.
Papaconstantopoulos
, and B.
Klein
, Phys. Rev. B
41
, 10311
(1990
).24.
M.
Mehl
, J.
Osburn
, D.
Papaconstantopoulos
, and B.
Klein
, Phys. Rev. B
42
, 5362
(1991
).25.
J. E.
Osburn
, M. J.
Mehl
, and B. M.
Klein
, Phys. Rev. B
43
, 1805
(1991
).26.
M.
Mehl
, D.
Singh
, and D.
Papaconstantopoulos
, Mater. Sci. Eng., A
170
, 49
(1993
).27.
M. J.
Mehl
, B. M.
Klein
, and D. A.
Papaconstantopoulous
, in Intermetallic Compounds: Principles
, edited by J.
Westbrook
and R.
Fleischer
(Wiley
, New York
, 1994
), Vol. 1
, pp. 195
–210
.28.
R.
Hill
, Proc. Phys. Soc., London, Sect. A
65
, 349
(1952
).29.
N. T. S.
Lee
, V. B. C.
Tan
, and K. M.
Lim
, Appl. Phys. Lett.
88
, 031913
(2006
).30.
V.
Milman
, B.
Winkler
, and C. J.
Pickard
, J. Nucl. Mater.
322
, 165
(2003
).31.
32.
J.
Daams
, P.
Villars
, and J.
van Vucht
, Atlas of Crystal Structure Types for Intermetallic Phases
, 2nd ed. (ASM International
, Materials Park, OH
, 1992
), Vol. 1
, pp. 671
–674
.33.
W.
Jeitschko
and B.
Jaberg
, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem.
38
, 598
(1982
).34.
C. W.
Fairhurst
and J.
Cohen
, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem.
28
, 371
(1972
).35.
36.
37.
M.
Segall
, P. J.
Lindan
, M.
Probert
, C.
Pickard
, P.
Hasnip
, S.
Clark
, and M.
Payne
, J. Phys.: Condens. Matter
14
, 2717
(2002
).38.
T. H.
Fischer
and J.
Almlöf
, J. Phys. Chem.
96
, 9768
(1992
).39.
J. P.
Perdew
and A.
Zunger
, Phys. Rev. B
23
, 5048
(1981
).40.
J. P.
Perdew
, K.
Burke
, and M.
Enzerhof
, Phys. Rev. Lett.
77
, 3865
(1996
).41.
F.
Nogucira
, A.
Castro
, and M. A.
Marques
, in Lecture Notes In Physics: A Primer in Density Functional Theory
, edited by C.
Fiolhais
, F.
Nogueira
, and M.
Marques
(Springer
, New York
, 2003
), 620
, pp. 218
–256
.42.
B. B.
Karki
, L.
Stixrude
, S. J.
Clark
, M. C.
Warren
, G. J.
Ackland
, and J.
Crain
, Am. Mineral.
82
, 635
(1997
).43.
Z.
Hashin
and S.
Shtrikman
, J. Mech. Phys. Solids
10
, 343
(1962
).44.
J. P.
Watt
, J. Appl. Phys.
50
, 6290
(1979
).45.
J. P.
Watt
, J. Appl. Phys.
51
, 1520
(1980
).46.
© 2006 American Institute of Physics.
2006
American Institute of Physics
You do not currently have access to this content.
