Based on the particle swarm optimization algorithm on crystal structural prediction, we first predict that TaN undergoes a phase transition from the experimental θ-TaN to a hexagonal P63/mmc structure at 87.5 GPa with volume drop of 1.6%. This hexagonal P63/mmc structure is isostructural with anti-NiAs and can be quenchable to ambient pressure by further phonon dispersions calculations. The Young's modulus E and shear modulus G as a function of crystal orientation for TaN have thus been systematically investigated. The calculated mechanical properties suggest that the P63/mmc-TaN is ultra-incompressible and hard due to its high bulk modulus (336 GPa), large shear modulus (214 GPa), originating from a staking of “N-Ta-N” sandwiches layers linked by strong covalent Ta-N bonding.
REFERENCES
1.
2.
S. T.
Oyama
, The Chemistry of Transition Metal Carbides and Nitrides
(Black Academic and Professional
, London
, 1996
).3.
I.
Pollini
, A.
Mosser
, and C.
Parlebas
, Phys. Rep.
355
, 1
(2001
).4.
C. S.
Shin
, D.
Gall
, P.
Desjardins
, A.
Vailionis
, H.
Kim
, I.
Petrov
, J. E.
Greene
, and M.
Odén
, Appl. Phys. Lett.
75
, 3808
(1999
).5.
T.
Oku
, E.
Kawakami
, M.
Uekubo
, K.
Takahiro
, S.
Yam-aguchi
, and M.
Murakami
, Appl. Surf. Sci.
99
, 265
(1996
).6.
B.
Du
and I. I.
Suni
, Electrochem. Solid-State Lett.
8
, G283
(2005
).7.
O. Yu.
Zhizhun
, Ya. V.
Zaulichny
, and E. A.
Zhurakovskii
, Powder Metall. Met. Ceram.
37
, 425
(1998
).8.
E. J.
Zhao
, B.
Hong
, J.
Meng
, and Z. J.
Wu
, J. Comput. Chem.
30
, 2358
(2009
).9.
T. E.
Kim
, S.
Han
, W. J.
Son
, E.
Cho
, H. S.
Ahn
, and S.
Shin
, Comput. Mater. Sci.
44
, 577
(2008
).10.
F. Z.
Ren
and Y. X.
Wang
, Thin Solid Films
519
, 3954
(2011
).11.
J.
Chang
, G. P.
Zhao
, X. L.
Zhou
, K.
Liu
, and L. Y.
Lu
, J. Appl. Phys.
112
, 083519
(2012
).12.
Y. C.
Wang
, J.
Lv
, L.
Zhu
, and Y. M.
Ma
, Phys. Rev. B
82
, 094116
(2010
).13.
Y. C.
Wang
, J.
Lv
, L.
Zhu
, and Y. M.
Ma
, Comput. Phys. Commun.
183
, 2063
(2012
).14.
H.
Wang
, J. S.
Tse
, K.
Tanaka
, T.
Iitaka
, and Y. M.
Ma
, Proc. Natl. Acad. Sci. U.S.A.
109
, 6463
(2012
).15.
L.
Zhu
, Z. W.
Wang
, Y. C.
Wang
, G. T.
Zou
, H. K.
Mao
, and Y. M.
Ma
, Proc. Natl. Acad. Sci. U.S.A.
109
, 751
(2012
).16.
Y. C.
Wang
, H. Y.
Liu
, J.
Lv
, L.
Zhu
, H.
Wang
, and Y. M.
Ma
, Nat. Commun.
2
, 563
(2011
).17.
J.
Lv
, Y. C.
Wang
, L.
Zhu
, and Y. M.
Ma
, Phys. Rev. Lett.
106
, 015503
(2011
).18.
L.
Zhu
, H.
Wang
, Y. C.
Wang
, J.
Lv
, Y. M.
Ma
, Q. L.
Cui
, Y. M.
Ma
, and G. T.
Zou
, Phys. Rev. Lett.
106
, 145501
(2011
).19.
D.
Nishio-Hamane
, M. G.
Zhang
, T.
Yagi
, and Y. M.
Ma
, Am. Mineral.
97
, 568
(2012
).20.
C. L.
Guillaume
, E.
Gregoryanz
, O.
Degtyareva
, M. I.
McMahon
, M.
Hanfland
, S.
Evans
, M.
Guthrie
, S. V.
Sinogeikin
, and H. K.
Mao
, Nat. Phys.
7
, 211
(2011
).21.
22.
W.
Kohn
and L. J.
Sham
, Phys. Rev.
140
, A1133
(1965
).23.
J. P.
Perdew
, K.
Burke
, and M.
Ernzerhof
, Phys. Rev. Lett.
77
, 3865
(1996
).24.
G.
Kresse
and D.
Joubert
, Phys. Rev. B
59
, 1758
(1999
).25.
P. E.
Blöchl
, Phys. Rev. B
50
, 17953
(1994
).26.
J. D.
Pack
and H. J.
Monkhorst
, Phys. Rev. B
16
, 1748
(1977
).27.
A.
Togo
, F.
Oba
, and I.
Tanaka
, Phys. Rev. B
78
, 134106
(2008
).28.
R.
Hill
, Proc. Phys. Soc., London, Sect. A
65
, 349
(1952
).29.
A.
Šimůnek
, Phys. Rev. B
75
, 172108
(2007
).30.
31.
A. N.
Christensen
and B.
Lebech
, Acta Crystallogr. B
34
, 261
(1978
).32.
G.
Brauer
, A.
Skokan
, A.
Neuhaus
, and E.
Mohr
, Monatsch. Chem.
103
, 794
(1972
).33.
T.
Mashimo
, S.
Tashiro
, M.
Nishida
, K.
Miyahara
, and E.
Eto
, Physica B
239
, 13
(1997
).34.
H.
Wang
, Q.
Li
, Y. W.
Li
, Y.
Xu
, T.
Cui
, A. R.
Oganov
, and Y. M.
Ma
, Phys. Rev. B
79
, 132109
(2009
).35.
X. F.
Li
and Z. L.
Liu
, J. At. Mol. Sci.
3
, 78
(2012
).36.
M. B.
Kanoun
, S.
Goumri-Said
, and M.
Jaouen
, Phys. Rev. B
76
, 134109
(2007
).37.
M.
Born
, Proc. Cambridge Philos. Soc.
36
, 160
(1940
).38.
D. B.
Sirdeshmukh
, L.
Sirdeshmukh
, and K. G.
Subhadra
, Atomistic Properties of Solids
(Springer
, Berlin
, 2011
).39.
A.
Cazzani
and M.
Rovati
, Int. J. Solids Struct.
40
, 1713
(2003
).40.
F.
Chu
, M.
Lei
, S. A.
Maloy
, J. J.
Petrovic
, and T. E.
Mitchell
, Acta. Mater.
44
, 3035
(1996
).41.
M. R.
Koehler
, V.
Keppens
, B. C.
Sales
, R. Y.
Jin
, and D.
Mandrus
, J. Phys.D: Appl. Phys.
42
, 095414
(2009
).42.
V. V.
Brazhkin
, A. G.
Lyapin
, and R. J.
Hemley
, Philos. Mag. A
82
, 231
(2002
).43.
P.
Ravindran
, L.
Fast
, P. A.
Korzhavyi
, B.
Johansson
, J.
Wills
, and O.
Eriksson
, J. Appl. Phys.
84
, 4891
(1998
).44.
E.
Schreiber
, O. L.
Anderson
, and N.
Soga
, Elastic Constants and Their Measurements
(McGraw-Hill
, New York
, 1973
).45.
S. C.
Abrahams
and F. S. L.
Hsu
, J. Chem. Phys.
63
, 1162
(1975
).46.
P.
Vajeeston
, P.
Ravindran
, C.
Ravi
, and R.
Asokamani
, Phys. Rev. B
63
, 045115
(2001
).© 2013 American Institute of Physics.
2013
American Institute of Physics
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