Prediction of Stable Ruthenium Silicides from First-Principles Calculations: Stoichiometries, Crystal Structures, and Physical Properties

2015 ◽  
Vol 7 (48) ◽  
pp. 26776-26782 ◽  
Author(s):  
Chuanzhao Zhang ◽  
Xiaoyu Kuang ◽  
Yuanyuan Jin ◽  
Cheng Lu ◽  
Dawei Zhou ◽  
...  
Keyword(s):  
Physical Properties ◽  
Crystal Structures ◽  
First Principles ◽  
First Principles Calculations

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.

New Insights into the Crystal Structures of Plutonium Hydrides from First-Principles Calculations

2018 ◽  
Vol 122 (18) ◽  
pp. 10103-10112 ◽  
Author(s):  
Shichang Li ◽  
Bingyun Ao ◽  
Xiaoqiu Ye ◽  
Ruizhi Qiu ◽  
Tao Gao
Keyword(s):  
Crystal Structures ◽  
First Principles ◽  
First Principles Calculations

scholarly journals First-Principles Calculations of High-Pressure Physical Properties of Ti0.5Ta0.5 Alloy

Symmetry ◽  
2020 ◽  
Vol 12 (5) ◽  
pp. 796
Author(s):  
Fang Yu ◽  
Yu Liu
Keyword(s):  
High Pressure ◽  
Physical Properties ◽  
First Principles ◽  
Theoretical Study ◽  
Applied Pressure ◽  
Lattice Parameter ◽  
Physical Parameters ◽  
First Principles Calculations ◽  
Analysis Method ◽  
Metallic Bond

In this paper, an in-depth theoretical study on some physical properties of Ti0.5Ta0.5 alloy with systematic symmetry under high pressure is conducted via first-principles calculations, and relevant physical parameters are calculated. The results demonstrate that the calculated parameters, including lattice parameter, elastic constants, and elastic moduli, fit well with available theoretical and experimental data when the Ti0.5Ta0.5 alloy is under T = 0 and P = 0 , indicating that the theoretical analysis method can effectively predict the physical properties of the Ti0.5Ta0.5 alloy. The microstructure and macroscopic physical properties of the alloy cannot be destroyed as the applied pressure ranges from 0 to 50GPa, but the phase transition of crystal structure may occur in the Ti0.5Ta0.5 alloy if the applied pressure continues to increase according to the TDOS curves and charge density diagram. The value of Young’s and shear modulus is maximized at P = 25   GPa . The anisotropy factors A ( 100 ) [ 001 ] and A ( 110 ) [ 001 ] are equal to 1, suggesting the Ti0.5Ta0.5 alloy is an isotropic material at 28 GPa, and the metallic bond is strengthened under high pressure. The present results provide helpful insights into the physical properties of Ti0.5Ta0.5 alloy.

scholarly journals Discovery of zirconium dioxides for the design of better oxygen-ion conductors using efficient algorithms beyond data mining

RSC Advances ◽  
2018 ◽  
Vol 8 (45) ◽  
pp. 25534-25545 ◽  
Author(s):  
Joohwi Lee ◽  
Nobuko Ohba ◽  
Ryoji Asahi
Keyword(s):  
Data Mining ◽  
Regression Analysis ◽  
Evolutionary Algorithms ◽  
Crystal Structures ◽  
First Principles ◽  
Efficient Algorithms ◽  
First Principles Calculations ◽  
Oxygen Ion Conductivity ◽  
Oxygen Ion ◽  
Oxygen Ion Conductors

Search for crystal structures of ZrO2 with higher oxygen-ion conductivity by evolutionary algorithms, first-principles calculations, and regression analysis.

Prediction of thermodynamically stable Li–B compounds at ambient pressure

2017 ◽  
Vol 19 (12) ◽  
pp. 8471-8477 ◽  
Author(s):  
Dian-Hui Wang ◽  
Huai-Ying Zhou ◽  
Chao-Hao Hu ◽  
Yan Zhong ◽  
Artem R. Oganov ◽  
...  
Keyword(s):  
Binary System ◽  
Physical Properties ◽  
Ab Initio ◽  
Crystal Structures ◽  
Phase Stability ◽  
First Principles ◽  
Ambient Pressure

To clarify controversial structures and phase stability in the Li–B system, we predicted energetically favorable compositions and crystal structures of the Li–B binary system at ambient pressure, mainly including Li6B5, LiB2, and LiB3, from ab initio evolutionary structure simulations and further investigated physical properties of stable Li–B compounds using first-principles methods.

First-Principles Calculations of Elastic Properties of HoBi and ErBi

2013 ◽  
Vol 664 ◽  
pp. 672-676
Author(s):  
De Ming Han ◽  
Gang Zhang ◽  
Li Hui Zhao
Keyword(s):  
Shear Modulus ◽  
Physical Properties ◽  
Bulk Modulus ◽  
Elastic Properties ◽  
Lattice Constant ◽  
Elastic Constants ◽  
First Principles ◽  
Energy Band ◽  
First Principles Calculations ◽  
Future Work

We present first-principles investigations on the elastic properties of XBi (X=Ho, Er) compounds. Basic physical properties, such as lattice constant, elastic constants (Cij), isotropic shear modulus (G), bulk modulus (B), Young’s modulus (Y), Poisson’s ratio (υ), and Anisotropy factor (A) are calculated. The calculated energy band structures show that the two compounds possess semi-metallic character. We hope that these results would be useful for future work on two compounds.

scholarly journals Physical properties of thermoelectric zinc antimonide using first-principles calculations

2012 ◽  
Vol 85 (22) ◽  
Author(s):  
Philippe Jund ◽  
Romain Viennois ◽  
Xiaoma Tao ◽  
Kinga Niedziolka ◽  
Jean-Claude Tédenac
Keyword(s):  
Physical Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Zinc Antimonide

scholarly journals The effect of spin orbit interaction on the physical properties of LaTSi3 (T = Ir, Pd, and Rh): First-principles calculations

2017 ◽  
Vol 121 (19) ◽  
pp. 193904 ◽  
Author(s):  
H. Y. Uzunok ◽  
H. M. Tütüncü ◽  
G. P. Srivastava ◽  
E. İpsara ◽  
A. Baṣoǧlu
Keyword(s):  
Physical Properties ◽  
First Principles ◽  
Orbit Interaction ◽  
Spin Orbit ◽  
First Principles Calculations ◽  
Spin Orbit Interaction
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