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.

Microstructure and Mechanical Properties of Mg-Al-Ca-Sm Alloys at High Temperature

2007 ◽  
Vol 345-346 ◽  
pp. 653-656 ◽  
Author(s):  
Hyeon Taek Son ◽  
Jae Seol Lee ◽  
Ji Min Hong ◽  
Ik Hyun Oh ◽  
Kyosuke Yoshimi ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
High Temperature ◽  
Elevated Temperature ◽  
Intermetallic Compound ◽  
Grain Boundary ◽  
Intermetallic Compounds ◽  
Ultimate Strength ◽  
Maximum Yield ◽  
Microstructure And Mechanical Properties ◽  
Equiaxed Grain

The aims of this research are to investigate the effect of Sm addition in Mg-Al-Ca alloys on microstructure and mechanical properties. Sm addition to Mg-5Al-3Ca based alloys results in the change from dendritic to equiaxed grain morphorlogy and formation of Al-Sm rich itermetallic compounds at grain boundary and α-Mg matrix. And these Al-Sm rich intermetallic compounds were dispersed homogeously and stabilized at high temperature. And maximum yield and ultimate strength value was obtained at Mg-5Al-3Ca-2Sm alloys at elevated temperature because of homogeneous dispersion of stable Al-Sm rich intermetallic compound at high temperature.

Mechanical Properties and Stability of Body-Centered-Tetragonal C8 at High Pressures

2018 ◽  
Vol 73 (10) ◽  
pp. 939-945
Author(s):  
Chenyang Zhao ◽  
Qun Wei ◽  
Haiyan Yan ◽  
Bing Wei
Keyword(s):  
Mechanical Properties ◽  
First Principles ◽  
Pressure Range ◽  
Superhard Material ◽  
High Pressures ◽  
Elastic Anisotropy ◽  
Acoustic Velocity ◽  
Large Strains ◽  
First Principles Calculations ◽  
The Ideal

AbstractThe structural, mechanical, electronic properties and stability of body-centered-tetragonal C8 (Bct-C8) were determined by using the first-principles calculations. Bct-C8 is identified to be mechanically and dynamically stable at a pressure range from 0 to 100 GPa. The elastic anisotropy, average acoustic velocity and Debye temperature of Bct-C8 at ambient and high pressures were studied. The ideal stresses at large strains of Bct-C8 were examined; the results showed that it would cleave under the tensile strength of 72 GPa or under the shear strength of 70 GPa, indicating that Bct-C8 is a potential superhard material.

First-Principles Investigations on the Elastic Properties of Platinum Group Metals (Pt, Pd, and Ru)

2019 ◽  
Vol 944 ◽  
pp. 761-769 ◽  
Author(s):  
Ying Jie Sun ◽  
Kai Xiong ◽  
Shun Meng Zhang ◽  
Yong Mao
Keyword(s):  
Mechanical Properties ◽  
First Principles ◽  
Density Functional ◽  
Elastic Anisotropy ◽  
Platinum Group Metals ◽  
First Principles Calculations ◽  
New Materials ◽  
Functional Theory ◽  
Platinum Group ◽  
Microscopic Deformation

The structural, mechanical, and thermodynamic properties of platinum group metals (Pt, Pd, and Ru) were systematically investigated by first-principles calculations based on density functional theory. Comparative studies show that Ru has the best comprehensive mechanical properties. Based on the Pugh’s rule and Poisson’s ratio, it is judged that Pt and Pd are ductility materials, and Ru exhibits obvious brittleness. Furthermore, the elastic anisotropy is also discussed by plotting both the 3D contours and the 2D planar projections of Young's modulus and shear modulus. The predicted elastic anisotropy factors indicate that the degree of elastic anisotropy of Pd is significant, while Ru has the smallest elastic anisotropy. By using the Clarke’s model, the minimum thermal conductivities of these metals have also been analyzed, and the results indicate that the low minimum thermal conductivity is proportional to the Debye temperature ΘD. The above results can provide a valuable reference for revealing the microscopic deformation mechanism and designing new materials.

Comparative study of 9R and 12R hexagonal diamond by first-principles calculations

2018 ◽  
Vol 32 (20) ◽  
pp. 1850211
Author(s):  
Qian Wang ◽  
Quan Zhang
Keyword(s):  
Mechanical Properties ◽  
Elastic Modulus ◽  
Comparative Study ◽  
Bulk Modulus ◽  
Elastic Constants ◽  
First Principles ◽  
Elastic Anisotropy ◽  
First Principles Calculations ◽  
Ideal Strength ◽  
Superhard Materials

The structural and mechanical properties of 9R diamond and 12R diamond have been investigated by using the first-principles calculations. The elastic constants, bulk modulus and Young’s modulus at various pressures have been investigated. The elastic anisotropy under pressure from 0 to 100 GPa has been studied. From our calculations, we found that 9R diamond and 12R diamond have similar high elastic constants and elastic modulus as lonsdaleite and diamond. The detailed ideal strength calculations show that 9R diamond and 12R diamond are intrinsic superhard materials.

scholarly journals Structural and physical properties of 99 complex bulk chalcogenides crystals using first-principles calculations

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Sahib Hasan ◽  
Khagendra Baral ◽  
Neng Li ◽  
Wai-Yim Ching
Keyword(s):  
Mechanical Properties ◽  
Physical Properties ◽  
First Principles ◽  
Experimental Studies ◽  
First Principles Calculations ◽  
Chalcogenide Semiconductors ◽  
Optical And Mechanical Properties ◽  
Very Large Database ◽  
Unique Composition ◽  
Fundamental Physical

AbstractChalcogenide semiconductors and glasses have many applications in the civil and military fields, especially in relation to their electronic, optical and mechanical properties for energy conversion and in enviormental materials. However, they are much less systemically studied and their fundamental physical properties for a large class chalcogenide semiconductors are rather scattered and incomplete. Here, we present a detailed study using well defined first-principles calculations on the electronic structure, interatomic bonding, optical, and mechanical properties for 99 bulk chalcogenides including thirteen of these crytals which have never been calculated. Due to their unique composition and structures, these 99 bulk chalcogenides are divided into two main groups. The first group contains 54 quaternary crystals with the structure composition (A2BCQ4) (A = Ag, Cu; B = Zn, Cd, Hg, Mg, Sr, Ba; C = Si, Ge, Sn; Q = S, Se, Te), while the second group contains scattered ternary and quaternary chalcogenide crystals with a more diverse composition (AxByCzQn) (A = Ag, Cu, Ba, Cs, Li, Tl, K, Lu, Sr; B = Zn, Cd, Hg, Al, Ga, In, P, As, La, Lu, Pb, Cu, Ag; C = Si, Ge, Sn, As, Sb, Bi, Zr, Hf, Ga, In; Q = S, Se, Te; $$\hbox {x} = 1$$ x = 1 , 2, 3; $$\hbox {y} = 0$$ y = 0 , 1, 2, 5; $$\hbox {z} = 0$$ z = 0 , 1, 2 and $$\hbox {n} = 3$$ n = 3 , 4, 5, 6, 9). Moreover, the total bond order density (TBOD) is used as a single quantum mechanical metric to characterize the internal cohesion of these crystals enabling us to correlate them with the calculated properties, especially their mechanical properties. This work provides a very large database for bulk chalcogenides crucial for the future theoretical and experimental studies, opening opportunities for study the properties and potential application of a wide variety of chalcogenides.

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