Replacement of barite by a (Ba,Ra)SO4 solid solution at close-to-equilibrium conditions: A combined experimental and theoretical study

2015 ◽  
Vol 155 ◽  
pp. 1-15 ◽  
Author(s):  
F. Brandt ◽  
E. Curti ◽  
M. Klinkenberg ◽  
K. Rozov ◽  
D. Bosbach
Keyword(s):  
Solid Solution ◽  
Theoretical Study ◽  
Equilibrium Conditions

Theoretical study of stability and electronic structure of the new type of ferroelectric materials XSnO3 (X = Mn, Zn, Fe, Mg)

2014 ◽  
Vol 28 (31) ◽  
pp. 1450224 ◽  
Author(s):  
Wei-Ling Zhu ◽  
Xing-Yuan Chen ◽  
Yu-Jun Zhao ◽  
Tian-Shu Lai
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Chemical Potential ◽  
Theoretical Study ◽  
Ferroelectric Materials ◽  
Potential Range ◽  
First Principles Calculations ◽  
Equilibrium Conditions ◽  
New Type ◽  
Structure Calculations

Based on first-principles calculations and thermodynamic stability analysis, we find that MnSnO 3 and MgSnO 3 could be synthesized under restricted condition, as their bulk phases are stable in a limited chemical potential range with respect to the competing phases. It is also found that FeSnO 3 and ZnSnO 3 are unstable under thermodynamic equilibrium conditions. Electronic structure calculations suggest that the hybridization between TM (transition metal) and O could play important roles for magnetoelectric properties in the XSnO 3 (X = Mn, Zn, Fe), while the hybridization between Sn and O dominates in MgSnO 3.

scholarly journals Thermodynamic behavior of dissolved oxygen and hydrogen in pure vanadium

2021 ◽  
pp. 37-37
Author(s):  
D.-P. Zhong ◽  
G.-S. Pei ◽  
J.-Y. Xiang ◽  
C. Pan ◽  
W. Gu ◽  
...  
Keyword(s):  
Solid Solution ◽  
Dissolved Oxygen ◽  
Thermodynamic Data ◽  
Reducing Agent ◽  
Free Energies ◽  
Equilibrium Conditions ◽  
Thermodynamic Behavior ◽  
Fundamental Knowledge ◽  
Vanadium Metal ◽  
Reducing Properties

The mechanism governing the deoxidation of vanadium metal is regarded as fundamental knowledge; however, it has not been elucidated in existing literature. In this paper, the thermodynamic data of V-H-O systems were summarized, and the Gibbs free energies of the main compounds were calculated. Consequently, the deoxidation limits of different reductants in a V-O system were evaluated, namely: Si, Al, and Mg. It was observed that Si cannot remove an O content of less than 7.27 wt% from V. However, Al was the stronger reducing agent; it could remove O contents of up to 0.01 and 0.1 wt% at 800 and 1050 ?C, respectively. Nevertheless, Mg exhibited the best reducing properties as it could remove less than 0.01 wt% of O at 1100 ?C. The addition of H2 renders the V-O solid solution unstable to a certain extent, thereby indicating that H2 facilitates deoxygenation. Furthermore, the results obtained by analyzing the equilibrium conditions were in accordance with the results of the deoxidation limit in the V-O system. In other words, this study demonstrates that the oxygen in vanadium can be effectively controlled by changing the reductant dosage and temperature.

Concentration Dependent Physical Properties of SiSn Solid Solution

2013 ◽  
Vol 665 ◽  
pp. 150-153 ◽  
Author(s):  
A.R. Jivani ◽  
Ashvin R. Jani
Keyword(s):  
Solid Solution ◽  
Elastic Constants ◽  
Theoretical Study ◽  
Correction Function ◽  
Energy Band Gap ◽  
Pressure Derivative ◽  
Local Field Correction ◽  
Constituent Element ◽  
Pressure Equilibrium ◽  
Physical Quantities

In the present investigation, we report theoretical study of total energy, energy band gap in X-direction, bulk modulus, elastic constants and pressure derivative of elastic constants of Si1-xSnxsolid solution using higher-order perturbation theory along with application of our proposed potential, where x is concentration of Sn. The parameter of our potential is determined using zero-pressure equilibrium condition. In the present calculations, The local-field correction function can be employed to consider exchange and correlation effects. The present study showed that the physical quantities under investigation varied with the concentration of the constituent element.

Structure and magnetism of the solid solution GexFe4−xNy (0 ≤ x ≤ 1): from a ferromagnet to a spin glass

2017 ◽  
Vol 5 (1) ◽  
pp. 166-175 ◽  
Author(s):  
T. Scholz ◽  
R. Dronskowski
Keyword(s):  
Solid Solution ◽  
Spin Glass ◽  
Structural Transition ◽  
Theoretical Study ◽  
Magnetic Transition ◽  
Tetragonal System ◽  
Germanium Concentration

The experimental and theoretical study of the solid solution GexFe4−xNy (0 ≤ x ≤ 1) reveals a structural transition from the cubic to the tetragonal system as well as a magnetic transition from a ferromagnet to a spin glass accompanying the increasing germanium concentration.

scholarly journals Theoretical Study of Atomic Structure of Solid Solution Al₁₋ ₓScₓNin

2018 ◽  
Vol 11 (6) ◽  
pp. 665-669
Author(s):  
Bondarenko Svetlana A. ◽  
◽  
Sorokin Boris P. ◽  
Sorokin Pavel B. ◽  
◽  
...  
Keyword(s):  
Solid Solution ◽  
Atomic Structure ◽  
Theoretical Study
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