Investigation on the stability, electronic, optical, and mechanical properties of novel calcium carbonate hydrates via first‐principles calculations

2020 ◽  
Vol 120 (10) ◽  
Author(s):  
Yunxuan Zhou ◽  
Qianli Liu ◽  
Mingyu Hu ◽  
Gengsen Xu ◽  
Ruiju Xu ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Calcium Carbonate ◽  
First Principles ◽  
First Principles Calculations ◽  
Optical And Mechanical Properties ◽  
The Stability

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.

Nanostructured BN–Mg composites: features of interface bonding and mechanical properties

2016 ◽  
Vol 18 (2) ◽  
pp. 965-969 ◽  
Author(s):  
Dmitry G. Kvashnin ◽  
Arkady V. Krasheninnikov ◽  
Dmitry Shtansky ◽  
Pavel B. Sorokin ◽  
Dmitri Golberg
Keyword(s):  
Mechanical Properties ◽  
Boron Nitride ◽  
First Principles ◽  
First Principles Calculations ◽  
Interface Bonding ◽  
The Stability ◽  
Bn Nanostructures ◽  
Bn Nanotubes

Using first-principles calculations, we investigate the stability and mechanical properties of a nanocomposite made of magnesium reinforced with boron nitride (BN) nanostructures (BN nanotubes and BN monolayers).

First-principles calculations for understanding the microstructures and mechanical properties of co-sputtered Al alloys

Nanoscale ◽  
2021 ◽  
Author(s):  
Mingyu Gong ◽  
Wenqian Wu ◽  
Dongyue Xie ◽  
Nicholas A Richter ◽  
Qiang Li ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Grain Size ◽  
First Principles ◽  
Experimental Studies ◽  
Al Alloys ◽  
First Principles Calculations ◽  
Planar Defects ◽  
Microstructures And Mechanical Properties ◽  
Columnar Grain ◽  
The Stability

Recent experimental studies show that co-sputtering solutes with Al together can refine columnar grain size around few tens nanometers and promote formation and enhance the stability of planar defects such...

Thermodynamic Stability of Hexagonal and Rhombohedral Bn at Cvd Conditions from Van der Waals Corrected First Principles Calculations

2019 ◽  
Author(s):  
Henrik Pedersen ◽  
Björn Alling ◽  
Hans Högberg ◽  
Annop Ektarawong
Keyword(s):  
Thin Films ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Thermal Equilibrium ◽  
Density Functional ◽  
Van Der Waals ◽  
Chemical Vapor ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Stability

Thin films of boron nitride (BN), particularly the sp<sup>2</sup>-hybridized polytypes hexagonal BN (h-BN) and rhombohedral BN (r-BN) are interesting for several electronic applications given band gaps in the UV. They are typically deposited close to thermal equilibrium by chemical vapor deposition (CVD) at temperatures and pressures in the regions 1400-1800 K and 1000-10000 Pa, respectively. In this letter, we use van der Waals corrected density functional theory and thermodynamic stability calculations to determine the stability of r-BN and compare it to that of h-BN as well as to cubic BN and wurtzitic BN. We find that r-BN is the stable sp<sup>2</sup>-hybridized phase at CVD conditions, while h-BN is metastable. Thus, our calculations suggest that thin films of h-BN must be deposited far from thermal equilibrium.

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