Fracture toughness KIC plays an important role in materials design. Along with numerous experimental methods to measure the fracture toughness of materials, its understanding and theoretical prediction are very important. However, theoretical prediction of fracture toughness is challenging. By investigating the correlation between fracture toughness and the elastic properties of materials, we have constructed a fracture toughness model for covalent and ionic crystals. Furthermore, by introducing an enhancement factor, which is determined by the density of states at the Fermi level and atomic electronegativities, we have constructed a universal model of fracture toughness for covalent and ionic crystals, metals, and intermetallics. The predicted fracture toughnesses are in good agreement with experimental values for a series of materials. All the ingredients of the proposed model of fracture toughness can be obtained from first-principles calculations or from experiments, which makes it suitable for practical applications.

1.
M.
Ashby
,
Materials Selection in Mechanical Design
(
Elsevier
,
Amsterdam
,
2004
).
2.
Z.
Ding
,
S.
Zhou
, and
Y.
Zhao
,
Phys. Rev. B
70
,
184117
(
2004
).
3.
S.
King
and
G.
Antonelli
,
Thin Solid Films
515
,
7232
(
2007
).
4.
S.
Ogata
and
J.
Li
,
J. Appl. Phys.
106
,
113534
(
2009
).
5.
A. Y.
Liu
and
M. L.
Cohen
,
Science
245
,
841
(
1989
).
7.
H.
Niu
,
X.-Q.
Chen
,
P.
Liu
,
W.
Xing
,
X.
Cheng
,
D.
Li
, and
Y.
Li
,
Sci. Rep.
2
,
718
(
2012
).
9.
X.-Q.
Chen
,
H.
Niu
,
D.
Li
, and
Y.
Li
,
Intermetallics
19
,
1275
(
2011
).
10.
X.
Zhang
,
Y.
Wang
,
J.
Lv
,
C.
Zhu
,
Q.
Li
,
M.
Zhang
,
Q.
Li
, and
Y.
Ma
,
J. Chem. Phys.
138
,
114101
(
2013
).
11.
A. O.
Lyakhov
and
A. R.
Oganov
,
Phys. Rev. B
84
,
092103
(
2011
).
12.
M.
Zhang
,
M.
Lu
,
Y.
Du
,
L.
Gao
,
C.
Lu
, and
H.
Liu
,
J. Chem. Phys.
140
,
174505
(
2014
).
14.
F.
Gao
,
J.
He
,
E.
Wu
,
S.
Liu
,
D.
Yu
,
D.
Li
,
S.
Zhang
, and
Y.
Tian
,
Phys. Rev. Lett.
91
,
015502
(
2003
).
15.
A.
Šimŭnek
and
J.
Vackář
,
Phys. Rev. Lett.
96
,
085501
(
2006
).
16.
J. R.
Rice
,
J. Mech. Phys. Solids
40
,
239
(
1992
).
17.
A. A.
Griffith
and
M.
Eng
,
Philos. Trans. R. Soc. Lond. A
221
,
163
(
1921
).
18.
G. R.
Irwin
,
J. Appl. Mech.
24
,
361
(
1957
).
19.
R. M.
Thomson
,
J. Phys. Chem. Solids
48
,
965
(
1987
).
20.
R. G.
Munro
,
S. W.
Freiman
, and
T. L.
Baker
,
Fracture Toughness Data for Brittle Materials
(
NIST
,
1998
).
21.
J. P.
Perdew
,
K.
Burke
, and
M.
Ernzerhof
,
Phys. Rev. Lett.
77
,
3865
(
1996
).
22.
P. E.
Blochl
,
Phys. Rev. B
50
,
17953
(
1994
).
23.
G.
Kresse
and
J.
Hafner
,
Phys. Rev. B
47
,
558
(
1993
).
24.
G.
Kresse
and
J.
Furthmuller
,
Phys. Rev. B
54
,
11169
(
1996
).
25.
26.
N.
Cuadrado
,
D.
Casellas Padro
,
L. M.
Llanes Pitarch
,
I.
Gonzalez
, and
J.
Caro
, in Proceedings of the Euro PM2011 Powder Metallurgy Congress and Exhibition (European Powder Metallurgy Association, 2011).
27.
X.-Y.
Cheng
,
X.-Q.
Chen
,
D.-Z.
Li
, and
Y.-Y.
Li
,
Acta Cryst. C
70
,
85
(
2014
).
28.
M.
Weber
,
Handbook of Optical Materials, Laser and Optical Science and Technology
(
Taylor and Francis
,
2002
).
29.
G.
Anstis
,
P.
Chantikul
,
B. R.
Lawn
, and
D.
Marshall
,
J. Am. Ceram. Soc.
64
,
533
(
1981
).
30.
I.
Tanaka
,
H.-J.
Kleebe
,
M. K.
Cinibulk
,
J.
Bruley
,
D. R.
Clarke
, and
M.
Ruhle
,
J. Am. Ceram. Soc.
77
,
911
(
1994
).
31.
P.
Lemaitre
,
J. Mater. Sci. Lett.
7
,
895
(
1988
).
32.
G.
Michot
,
A.
George
,
A.
Chabli-Brenac
, and
E.
Molva
,
Scr. Metal.
22
,
1043
(
1988
).
33.
M. J.
Tafreshi
,
K.
Balakrishnan
, and
R.
Dhanasekaran
,
Mater. Res. Bull.
30
,
1387
(
1995
).
34.
F.
Ericson
,
S.
Johansson
, and
J.-A.
Schweitz
,
Mater. Sci. Eng. A
105
,
131
(
1988
).
35.
N.
Nrita
,
K.
Higashida
, and
S.
Kitano
,
Scr. Metal.
21
,
1273
(
1987
).
36.
L. C.
Allen
,
J. Am. Chem. Soc.
111
,
9003
(
1989
).
37.
M. F.
Ashby
and
D.
Cebon
,
Cambridge Engineering Selector (CES)
(
Granta Design Limited
,
Cambridge, UK
,
2013
).
38.
J. D.
Rigney
and
J. J.
Lewandowski
,
Mater. Sci. Eng. A
149
,
143
(
1992
).
39.
P.
Specht
and
P.
Neumann
,
Intermetallics
3
,
365
(
1995
).
40.
J.
Ast
,
B.
Merle
,
K.
Durst
, and
M.
Goken
,
J. Mater. Res.
31
,
3786
(
2016
).
41.
W.
Gerberich
,
S.
Venkataraman
,
J.
Hoehn
, and
P.
Marsh
,
Structural Intermetallics
(
TMS
,
Warrendale, PA
,
1993
).
You do not currently have access to this content.