scholarly journals First principle study of structural stability and mechanical properties of Ta1–xHfxC and Ta1–xZrxC solid solutions

2021 ◽  
Vol 70 (11) ◽  
pp. 117102-117102
Author(s):  
Zhang Shuo-Xin ◽  
◽  
Liu Shi-Yu ◽  
Yan Da-Li ◽  
Yu Qian ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Structural Stability ◽  
Solid Solutions ◽  
First Principle

Solid Solutions of AB2C4 Defect Semiconductors

1988 ◽  
Vol 141 ◽  
Author(s):  
T.M. de Pascale ◽  
M. Marinelli ◽  
F. Meloni ◽  
G. Mula ◽  
M. Serra ◽  
...  
Keyword(s):  
Total Energy ◽  
Structural Stability ◽  
Solid Solutions ◽  
Spinel Structure ◽  
Theoretical Study ◽  
Stability Diagram ◽  
First Principle ◽  
Crystalline Phases ◽  
First Principle Calculations

AbstractAB2C4 defect semiconductors can be thought of as generalized zincblende compounds, in which the presence of two different cations and of vacant sites favours the formation of several crystalline phases. In this work we present a theoretical study of the structural stability of the ZnxCdl-xIn2S4 solid solutions. The end compounds crystallize in a layer (x = 1) and in a spinel structure (x = 0). Total energy first principle calculations have been performed for both phases and for various values of x. The theoretical structural stability diagram compares very well with experiment.

scholarly journals Effects of Different Contents of Each Component on the Structural Stability and Mechanical Properties of Co-Cr-Fe-Ni High-Entropy Alloys

2021 ◽  
Vol 11 (6) ◽  
pp. 2832
Author(s):  
Haibo Liu ◽  
Cunlin Xin ◽  
Lei Liu ◽  
Chunqiang Zhuang
Keyword(s):  
Mechanical Properties ◽  
Structural Stability ◽  
High Entropy Alloys ◽  
Face Centered Cubic ◽  
Obvious Effect ◽  
High Entropy ◽  
Precise Control ◽  
Component Content ◽  
Face Centered ◽  
And Performance

The structural stability of high-entropy alloys (HEAs) is closely related to their mechanical properties. The precise control of the component content is a key step toward understanding their structural stability and further determining their mechanical properties. In this study, first-principle calculations were performed to investigate the effects of different contents of each component on the structural stability and mechanical properties of Co-Cr-Fe-Ni HEAs based on the supercell model. Co-Cr-Fe-Ni HEAs were constructed based on a single face-centered cubic (FCC) solid solution. Elemental components have a clear effect on their structure and performance; the Cr and Fe elements have an obvious effect on the structural stability and equilibrium lattice constant, respectively. The Ni elements have an obvious effect on stiffness. The Pugh ratios indicate that Cr and Ni addition may increase ductility, whereas Co and Fe addition may decrease it. With increasing Co and Fe contents or decreasing Cr and Ni contents, the structural stability and stiffness of Co-Cr-Fe-Ni HEAs are improved. The structural stability and mechanical properties may be related to the strength of the metallic bonding and covalent bonding inside Co-Cr-Fe-Ni HEAs, which, in turn, is determined by the change in element content. Our results provide the underlying insights needed to guide the optimization of Co-Cr-Fe-Ni HEAs with excellent mechanical properties.

Determination of silicon nanowire mechanical properties by first principle

2021 ◽  
Author(s):  
U. Hashim ◽  
Tijjani Adam ◽  
M. N. Afnan Uda ◽  
M. N. A. Uda
Keyword(s):  
Mechanical Properties ◽  
Silicon Nanowire ◽  
First Principle

scholarly journals Structural Stability, Electronic Structure and Mechanical Properties of Li–N–H System

2015 ◽  
Vol 28 (5) ◽  
pp. 550-558
Author(s):  
Ratnavelu Rajeswarapalanichamy ◽  
Manoharan Santhosh ◽  
Ganesapandian Sudhapriyanga ◽  
Shanmugam Kanagaprabha ◽  
Kombaih Iyakutti
Keyword(s):  
Mechanical Properties ◽  
Electronic Structure ◽  
Structural Stability

Crystallization and mechanical properties of solid solutions between bismuth and antimony chalcogenides

2016 ◽  
Vol 52 (3) ◽  
pp. 248-255 ◽  
Author(s):  
L. D. Ivanova ◽  
L. I. Petrova ◽  
Yu. V. Granatkina ◽  
D. S. Nikulin ◽  
O. A. Raikina
Keyword(s):  
Mechanical Properties ◽  
Solid Solutions ◽  
Antimony Chalcogenides
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