Influence of composition and oxygen-vacancy ordering on lattice parameter and elastic moduli of Ce1-Gd O2-/2: A theoretical study

2019 ◽  
Vol 158 ◽  
pp. 126-130 ◽  
Author(s):  
Pjotrs A. Žguns ◽  
Andrei V. Ruban ◽  
Natalia V. Skorodumova
Keyword(s):  
Oxygen Vacancy ◽  
Elastic Moduli ◽  
Theoretical Study ◽  
Lattice Parameter ◽  
Vacancy Ordering

Phase diagram and oxygen–vacancy ordering in the CeO2–Gd2O3 system: a theoretical study

2018 ◽  
Vol 20 (17) ◽  
pp. 11805-11818 ◽  
Author(s):  
Pjotrs A. Žguns ◽  
Andrei V. Ruban ◽  
Natalia V. Skorodumova
Keyword(s):  
Phase Diagram ◽  
Oxygen Vacancy ◽  
Theoretical Study ◽  
System A ◽  
Vacancy Ordering

The CeO2–Gd2O3 phase diagram.

Prediction on structural, mechanical and thermal properties of Al4SiC4, Al4C3 and 4H-SiC under high pressure by first-principles calculation

2017 ◽  
Vol 31 (09) ◽  
pp. 1750080 ◽  
Author(s):  
Liang Sun ◽  
Yimin Gao ◽  
Katsumi Yoshida ◽  
Toyohiko Yano ◽  
Wen Wang
Keyword(s):  
Thermal Properties ◽  
First Principles ◽  
Elastic Moduli ◽  
Theoretical Study ◽  
Lattice Parameter ◽  
First Principles Calculation ◽  
Mechanical And Thermal Properties ◽  
Text Data ◽  
Cell Structures ◽  
Higher Temperature

A theoretical study is conducted by first-principles theory to study the structural, electronic, elastic and thermal properties of Al4SiC4, Al4C3 and 4H-SiC phases under pressure. The calculated results indicated that the volumetric shrinkage of Al4SiC4 declines to 16% compared with 4H-SiC for 12% and its length of lattice parameter along c-axis decreases faster than that of along other axes in cell structures. The mechanical properties of Al4SiC4 like elastic constants and elastic moduli increase continuously under pressure. The thermal expansion coefficient of three compounds under pressure are studied first. When temperature is lower than 500 K, the coefficient increases rapidly first then gradually tends to a linear accession at higher temperature and the propensity of increment becomes moderate. The [Formula: see text] data decreases slightly with pressure but increases dramatically with temperature for all compounds.

Theoretical Study of Oxygen-Vacancy Distribution in In2O3

2021 ◽  
Vol 125 (13) ◽  
pp. 7077-7085
Author(s):  
Lu Liu ◽  
Chang-Chun He ◽  
Jiarui Zeng ◽  
Yin-Hui Peng ◽  
Wan-Yu Chen ◽  
...  
Keyword(s):  
Oxygen Vacancy ◽  
Theoretical Study ◽  
Vacancy Distribution

Oxygen vacancy ordering in CaTiO3–CaFeO2.5 perovskites: From isolated defects to infinite sheets

1999 ◽  
Vol 69 (1) ◽  
pp. 133-146 ◽  
Author(s):  
A. I. Becerro ◽  
C. McCammon ◽  
F. Langenhorst ◽  
F. Seifert ◽  
R. Angel
Keyword(s):  
Oxygen Vacancy ◽  
Vacancy Ordering

scholarly journals Oxygen vacancy related distortions in rutileTiO2nanoparticles: A combined experimental and theoretical study

2016 ◽  
Vol 94 (23) ◽  
Author(s):  
G. C. Vásquez ◽  
S. Zh. Karazhanov ◽  
D. Maestre ◽  
A. Cremades ◽  
J. Piqueras ◽  
...  
Keyword(s):  
Oxygen Vacancy ◽  
Theoretical Study

Oxygen vacancy induced photoconductivity enhancement in Bi1-xCaxFeO3-δ nanoparticle ceramics: A combined experimental and theoretical study

2018 ◽  
Vol 124 (19) ◽  
pp. 195108 ◽  
Author(s):  
Subhajit Nandy ◽  
Kulwinder Kaur ◽  
Pavana S. V. Mocherla ◽  
B. R. K. Nanda ◽  
C. Sudakar
Keyword(s):  
Oxygen Vacancy ◽  
Theoretical Study

Oxygen vacancy ordering in epitaxial layers of yttrium oxide on Si (001)

2003 ◽  
Vol 82 (23) ◽  
pp. 4053-4055 ◽  
Author(s):  
A. Travlos ◽  
N. Boukos ◽  
G. Apostolopoulos ◽  
A. Dimoulas
Keyword(s):  
Oxygen Vacancy ◽  
Yttrium Oxide ◽  
Epitaxial Layers ◽  
Vacancy Ordering

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.

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