J. Mater. Sci. Technol. ›› 2018, Vol. 34 ›› Issue (4): 620-626.DOI: 10.1016/j.jmst.2017.11.038
Special Issue: 材料计算 2018
• Orginal Article • Previous Articles Next Articles
studyHui Xinga, Anping Donga*(), Jian Huangb*(), Jiao Zhangac, Baode Sunacd
Online:
2018-04-20
Published:
2018-05-04
Contact:
Dong Anping,Huang Jian
studyHui Xing, Anping Dong, Jian Huang, Jiao Zhang, Baode Sun. Revisiting intrinsic brittleness and deformation behavior of B2 NiAl intermetallic compound: A first-principles study[J]. J. Mater. Sci. Technol., 2018, 34(4): 620-626.
a0 | B | C11 | C12 | C44 | E | G | A | ν | |
---|---|---|---|---|---|---|---|---|---|
NiAl | 2.89 | 156.3 | 197.0 | 136.0 | 118.5 | 180.8 | 69.2 | 2.57 | 0.307 |
Expt. [ | 2.89 | 158 | 199 | 137 | 116 | 188 | 76 | 2.41 | 0.307 |
LDA [ | 2.84 | 174.6 | 217.9 | 152.9 | 127.6 | 194.4 | 74.2 | 2.61 | 0.314 |
Table 1 Lattice constant (?), elastic properties (GPa), anisotropic factor and Poisson’s ratio.
a0 | B | C11 | C12 | C44 | E | G | A | ν | |
---|---|---|---|---|---|---|---|---|---|
NiAl | 2.89 | 156.3 | 197.0 | 136.0 | 118.5 | 180.8 | 69.2 | 2.57 | 0.307 |
Expt. [ | 2.89 | 158 | 199 | 137 | 116 | 188 | 76 | 2.41 | 0.307 |
LDA [ | 2.84 | 174.6 | 217.9 | 152.9 | 127.6 | 194.4 | 74.2 | 2.61 | 0.314 |
E001 | E110 | E111 | G001 | G110 | G111 | |
---|---|---|---|---|---|---|
NiAl | 85.9 | 180.1 | 283.8 | 118.5 | 30.5 | 40.5 |
Expt. [ | ~92 | ~180 | ~270 | - | - | - |
Table 2 Young’s modulus and shear modulus of single crystal NiAl.
E001 | E110 | E111 | G001 | G110 | G111 | |
---|---|---|---|---|---|---|
NiAl | 85.9 | 180.1 | 283.8 | 118.5 | 30.5 | 40.5 |
Expt. [ | ~92 | ~180 | ~270 | - | - | - |
Deformation direction | Ideal strength(GPa) | Ideal strain | |
---|---|---|---|
Tensile | [ | 38 | 0.58 |
[ | 23 | 0.20 | |
[ | 21 | 0.24 | |
Shear | {110}<001> | 15 | 0.22 |
{110}<111> | 8.5 | 0.31 | |
{112}<111>“easy” | 7.7 | 0.33 | |
{112}<111>“hard” | 15 | 0.28 | |
{110}[ | 18 | 0.54 |
Table 3 Ideal strength and ideal strain of NiAl.
Deformation direction | Ideal strength(GPa) | Ideal strain | |
---|---|---|---|
Tensile | [ | 38 | 0.58 |
[ | 23 | 0.20 | |
[ | 21 | 0.24 | |
Shear | {110}<001> | 15 | 0.22 |
{110}<111> | 8.5 | 0.31 | |
{112}<111>“easy” | 7.7 | 0.33 | |
{112}<111>“hard” | 15 | 0.28 | |
{110}[ | 18 | 0.54 |
γus <001> (J/m2) | γus <111> (J/m2) | γAPB (J/m2) | |
---|---|---|---|
NiAl | 1.18 | 0.81 | 0.78 |
NiAl (other cal.) [ | 1.28 | 0.83 | 0.76 |
Table 4 APB and unstable stacking fault energy of NiAl along {110}<111> and {110} <001>.
γus <001> (J/m2) | γus <111> (J/m2) | γAPB (J/m2) | |
---|---|---|---|
NiAl | 1.18 | 0.81 | 0.78 |
NiAl (other cal.) [ | 1.28 | 0.83 | 0.76 |
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