scholarly journals Mechanical properties of CrFeCoNiCux (0 ≤ x ≤ 0.3) HEAs from first-principles calculations

RSC Advances ◽  
2020 ◽  
Vol 10 (68) ◽  
pp. 41324-41331
Author(s):  
Yu Liu ◽  
Zhipeng Wang ◽  
Hui Xiao ◽  
Gang Chen ◽  
Touwen Fan ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
First Principles ◽  
Coherent Potential Approximation ◽  
Approximation Methods ◽  
First Principles Calculations ◽  
Potential Approximation ◽  
Cu Content

Frist-principles calculations combined with exact muffin-tin orbitals and coherent potential approximation methods is conducted to investigate the effects of Cu content on mechanical properties of CrFeCoNiCux (0 ≤ x ≤ 0.3) HEAs.

Density of States of Co- and Cr-Doped Ni2.0Mn1.5Sn0.5 Heusler Alloys

2016 ◽  
Vol 845 ◽  
pp. 162-165
Author(s):  
Mikhail A. Zagrebin ◽  
Vladimir V. Sokolovskiy ◽  
Vasiliy D. Buchelnikov ◽  
Marina A. Klyuchnikova
Keyword(s):  
Spin Polarization ◽  
Density Of States ◽  
Magnetic Moment ◽  
First Principles ◽  
Heusler Alloys ◽  
Coherent Potential Approximation ◽  
First Principles Calculations ◽  
Potential Approximation ◽  
Co Concentration ◽  
Co Concentrations

The composition dependences of the density of states in Co- and Cr-doped Ni-Mn-Sn Heusler alloys are investigated by using first principles calculations. The off-stoichiometric compositions are realized by the coherent-potential approximation. We have shown that the spin polarization decreases with increasing Cr and Co concentrations. While, the total magnetic moment was found to decrease (increase) with increasing Cr (Co) concentration, respectively.

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.

scholarly journals Mechanical properties and band structure of CdSe and CdTe nanostructures at high pressure - a first-principles study

2019 ◽  
Vol 13 (2) ◽  
pp. 124-131 ◽  
Author(s):  
Natarajan Kishore ◽  
Veerappan Nagarajan ◽  
Ramanathan Chandiramouli
Keyword(s):  
Mechanical Properties ◽  
High Pressure ◽  
Shear Modulus ◽  
Band Structure ◽  
First Principles ◽  
Pressure Range ◽  
Uniaxial Pressure ◽  
First Principles Calculations ◽  
Zinc Blende ◽  
Cauchy Pressure

First-principles calculations for CdSe and CdTe nanostructures were carried out to study their mechanical properties and band structure under the uniaxial pressure range of 0 to 50GPa. It was presumed that the CdSe and CdTe nanostructures exist in the zinc-blende phase under high pressure. The mechanical properties, such as elastic constants, bulk modulus, shear modulus and Young?s modulus, were explored. Furthermore, Cauchy pressure, Poisson?s ratio and Pugh?s criterion were studied under high pressure for both CdSe and CdTe nanostructures, and the results show that they exhibit ductile property. The band structure studies of CdSe and CdTe were also investigated. The findings show that the mechanical properties and the band structures of CdSe and CdTe can be tailored with high pressure.

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