Electric quadrupole and magnetic dipole interactions at 181Ta impurity in Zr2Ni7 intermetallic compound: Experiment and first-principles calculations

By means of first-principles calculations, we have systematically investigated the structural, elastic, vibrational, thermal and electronic properties of the ground-state phase for the intermetallic compound U2Mo.

Download Full-text

First-principles calculations of structural and elastic properties of hexagonal Cu2In intermetallic compound

2012 7th International Microsystems, Packaging, Assembly and Circuits Technology Conference (IMPACT) ◽

10.1109/impact.2012.6420284 ◽

2012 ◽

Author(s):

Hsien-Chie Cheng ◽

Ching-Feng Yu ◽

Wen-Hwa Chen

Keyword(s):

Intermetallic Compound ◽

Elastic Properties ◽

First Principles ◽

First Principles Calculations

Download Full-text

First-Principles Calculations on Physical Properties of α-CoSn3 Intermetallic Compound and β-Sn/α-CoSn3 Interface

Journal of Electronic Materials ◽

10.1007/s11664-021-08782-2 ◽

2021 ◽

Vol 50 (5) ◽

pp. 2813-2821

Author(s):

Tao Wang ◽

Hailong Li ◽

Xuehong Zhang ◽

Xin Li

Keyword(s):

Intermetallic Compound ◽

Physical Properties ◽

First Principles ◽

First Principles Calculations

Download Full-text

Thermodynamic electric quadrupole moments of nematic phases from first-principles calculations

Physical Review B ◽

10.1103/physrevb.103.245114 ◽

2021 ◽

Vol 103 (24) ◽

Author(s):

Taisei Kitamura ◽

Jun Ishizuka ◽

Akito Daido ◽

Youichi Yanase

Keyword(s):

First Principles ◽

Electric Quadrupole ◽

Quadrupole Moments ◽

First Principles Calculations ◽

Nematic Phases

Download Full-text

The Mechanical Properties and Elastic Anisotropy of η’-Cu6Sn5 and Cu3Sn Intermetallic Compounds

Crystals ◽

10.3390/cryst11121562 ◽

2021 ◽

Vol 11 (12) ◽

pp. 1562

Author(s):

Chao Ding ◽

Jian Wang ◽

Tianhan Liu ◽

Hongbo Qin ◽

Daoguo Yang ◽

...

Keyword(s):

Mechanical Properties ◽

High Temperature ◽

Intermetallic Compound ◽

Intermetallic Compounds ◽

First Principles ◽

Elastic Anisotropy ◽

First Principles Calculations ◽

Anisotropic Behavior ◽

Ductile Materials ◽

The Relationship

Full intermetallic compound (IMC) solder joints present fascinating advantages in high-temperature applications. In this study, the mechanical properties and elastic anisotropy of η’-Cu6Sn5 and Cu3Sn intermetallic compounds were investigated using first-principles calculations. The values of single-crystal elastic constants, the elastic (E), shear (G), and bulk (B) moduli, and Poisson’s ratio (ν) were identified. In addition, the two values of G/B and ν indicated that the two IMCs were ductile materials. The elastic anisotropy of η’-Cu6Sn5 was found to be higher than Cu3Sn by calculating the universal anisotropic index. Furthermore, an interesting discovery was that the above two types of monocrystalline IMC exhibited mechanical anisotropic behavior. Specifically, the anisotropic degree of E and B complied with the following relationship: η’-Cu6Sn5 > Cu3Sn; however, the relationship was Cu3Sn > η’-Cu6Sn5 for the G. It is noted that the anisotropic degree of E and G was similar for the two IMCs. In addition, the anisotropy of the B was higher than the G and E, respectively, for η’-Cu6Sn5; however, in the case of Cu3Sn, the anisotropic degree of B, G, and E was similar.

Download Full-text

Pressure effect on the structural, electronic, and elastic properties and Debye temperature of Rh3Nb: first-principles calculations

RSC Advances ◽

10.1039/c6ra17401a ◽

2016 ◽

Vol 6 (81) ◽

pp. 78028-78035 ◽

Cited By ~ 4

Author(s):

Chunyang Zhao ◽

Xueye Wang ◽

Jiayun Peng

Keyword(s):

Intermetallic Compound ◽

Debye Temperature ◽

Elastic Properties ◽

First Principles ◽

Pressure Effect ◽

First Principles Calculations

The structural, electronic, and elastic properties and Debye temperature (ΘD) of the L12-type intermetallic compound Rh3Nb ranging from 0 to 45 GPa have been systemically investigated using first-principles calculations.

Download Full-text