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

2013 ◽  
Vol 427 ◽  
pp. 126-132 ◽  
Author(s):  
C.C. Dey ◽  
S.K. Srivastava
Keyword(s):  
Intermetallic Compound ◽  
Magnetic Dipole ◽  
First Principles ◽  
Electric Quadrupole ◽  
First Principles Calculations ◽  
Dipole Interactions

First-principles study of ground-state properties of U2Mo

2014 ◽  
Vol 16 (48) ◽  
pp. 26974-26982 ◽  
Author(s):  
Xin Wang ◽  
Xiyue Cheng ◽  
Yuting Zhang ◽  
Ronghan Li ◽  
Weiwei Xing ◽  
...  
Keyword(s):  
Intermetallic Compound ◽  
Electronic Properties ◽  
Ground State ◽  
First Principles ◽  
First Principles Calculations ◽  
First Principles Study ◽  
Ground State Properties

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.

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

Crystals ◽  
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.

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

RSC Advances ◽  
2016 ◽  
Vol 6 (81) ◽  
pp. 78028-78035 ◽  
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.

Enhancing magnetic dipole emission in Eu-doped SrMO3 ( M=Ti,Zr,Hf ): First-principles calculations

2021 ◽  
Vol 103 (24) ◽  
Author(s):  
Mu Lan ◽  
Rong Wang ◽  
Zeng-Hui Yang ◽  
Xiaofeng Wang ◽  
Song Sun ◽  
...  
Keyword(s):  
Magnetic Dipole ◽  
First Principles ◽  
First Principles Calculations ◽  
Dipole Emission

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption
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