Enthalpy of formation and thermodynamic insights into yttrium doped BaZrO3

2014 ◽  
Vol 2 (42) ◽  
pp. 17840-17847 ◽  
Author(s):  
M. D. Gonçalves ◽  
P. S. Maram ◽  
R. Muccillo ◽  
A. Navrotsky
Keyword(s):  
Enthalpy Of Formation ◽  
Proton Conductivity ◽  
Solid Solutions ◽  
Thermodynamic Data ◽  
Defect Chemistry ◽  
Enthalpies Of Formation ◽  
Materials Selection

This work brings insights into the defect chemistry of YBZ solid solutions by measuring enthalpies of formation. We find a correlation between the obtained thermodynamic data and the known trend of the proton conductivity of YBZ solid solutions. This study is important for informed thermodynamic history-based materials selection and processing for specific applications.

Praseodymium and high-temperature superconductivity: Thermodynamic, structural, and critical correlations

1996 ◽  
Vol 11 (5) ◽  
pp. 1061-1064 ◽  
Author(s):  
V. E. Lamberti ◽  
M. A. Rodriguez ◽  
J. D. Trybulski ◽  
A. Navrotsky
Keyword(s):  
High Temperature ◽  
Solid Solutions ◽  
Thermodynamic Data ◽  
High Temperature Superconductivity ◽  
Thermodynamic Characteristics ◽  
Solution Calorimetry ◽  
Enthalpies Of Formation ◽  
Critical Temperatures ◽  
Solution Behavior ◽  
Partial Molar Enthalpies

The enthalpies of formation and the partial molar enthalpies of oxidation of polycrystalline LnBa2Cu3Oy (Ln = Pr, Nd, Eu, Gd, Dy, Ho, Tm) and Y1−xPrxBa2Cu3Oy (x = 0.0, 0.1, 0.2, 0.5, 0.8, 0.9, 1.0) have been determined at 298 K by drop-solution calorimetry. The thermodynamic characteristics of Pr123 follow the trends of the trivalent-ion-based Ln123 compounds. The thermodynamic data for the (Y,Pr)123 solid solutions show nonideal solution behavior, but no x-dependent valence instability. The superconducting critical temperatures and the enthalpies of oxidation of the (Y,Pr)123 solid solutions are linearly related.

Thermochemistry of Organic and Heteroorganic Species. Part IX. Photoionization Studies of Isomerization and Fragmentation of Polysubstituted Cyclopropenes: Phenyl-Substituted Cyclopropenes

2000 ◽  
Vol 6 (1) ◽  
pp. 53-64 ◽  
Author(s):  
V.V. Takhistov ◽  
I.N. Domnin ◽  
D.A. Ponomarev
Keyword(s):  
Mass Spectrometry ◽  
Enthalpy Of Formation ◽  
Good Alternative ◽  
Enthalpies Of Formation ◽  
Isodesmic Reactions ◽  
Ion Structure ◽  
Photoionization Mass Spectrometry ◽  
General Methodology ◽  
Fragment Ions ◽  
The Enthalpy Of Formation

Ionization and appearance energies of some fragment ions from 1,2,3-trimethy1-3-phenyl-, 3-methyl-1,2,3-triphenyl-, 1,2-diphenyl-3-methoxycarbonyl-, 1,2,3-triphenyl-3-methoxycarbonyl- and 1,3,3-triphenyl-2-methoxycarbonyl-cyclopropenes were measured by photoionization mass spectrometry. It was shown that in none of these compounds did the fragment ions possess the expected stable substituted cyclopropenium ion structure. Accordingly, possible schemes of molecular ion isomerization are given. The enthalpies of formation of nearly 50 substituted cyclopropenium ions, and ions of related structure, were estimated using series of isodesmic reactions. This publication, together with the previous works of the authors in this Journal, demonstrates the general methodology for estimation of the enthalpy of formation for even-electron ions. It is suggested that the present methodology can provide a good alternative to other estimation or computation procedures applied to the thermochemistry of ions.

First-principles Studies of Phase Stability and the Neutral Atomic Vacancies in LiNbO3, NaNbO3 and KNbO3

2005 ◽  
Vol 902 ◽  
Author(s):  
Akio Shigemi ◽  
Takahiro Wada
Keyword(s):  
Enthalpy Of Formation ◽  
Density Functional ◽  
Formation Energy ◽  
Type Structure ◽  
Enthalpies Of Formation ◽  
Functional Formalism ◽  
Reducing Atmosphere ◽  
Perovskite Type Oxide ◽  
Formation Energies ◽  
Perovskite Type

AbstractWe overall evaluated the enthalpies of formation and the formation energies of neutral vacancies in ANbO3 (A = Li, Na, K) using a plane-wave pseudopotential method within a density functional formalism. The LiNbO3 phase with the LiNbO3-type structure was confirmed to have lower enthalpy of formation than that with perovskite- or ilmenite-type structure. The NaNbO3 (R3c) and KNbO3 (Bmm2 and R3m) phases with the lowest symmetry were found to have the lowest enthalpy of formation. The formation energy of a A vacancy was found to be the lowest under an oxidizing atmosphere and that of an O vacancy was found to be the lowest under a reducing atmosphere. The formation energy of a Nb vacancy was the highest under both oxygen-rich and -poor conditions. These results are in agreement with the empirical rule that B site defects in perovskite-type oxide do not exist.

Thermodynamics of metal-ligand bond formation. XII. Adducts of Monothio-β-diketone complexes with pyridine and bipyridine

1974 ◽  
Vol 27 (6) ◽  
pp. 1351 ◽  
Author(s):  
DR Dakternieks ◽  
DP Graddon
Keyword(s):  
Thermodynamic Data ◽  
Benzene Solution ◽  
Bond Formation ◽  
Enthalpies Of Formation ◽  
Calorimetric Titration ◽  
Metal Ligand ◽  
Ligand Bond

Thermodynamic data are reported for the addition of pyridine and bipyridine in benzene solution to monothio-β-diketone complexes, ML2, of nickel(11), copper(11), zinc(11) and mercury(11). NiL2 gives NiL2(py)2 and NiL(bpy); ZnL2 gives ZnL2(py) and ZnL2(bpy); in both cases the data show that bipyridine is bidentate. CuL2 gives CuL2 (py) and CuL2 (bpy), with almost equal enthalpies of formation, but the higher stability of CuL2(bpy) shows bipyridine is probably bidentate. HgL2 gives HgL2(py) and a reaction with bipyridine which shows that an extremely unstable adduct is formed. All data were obtained by calorimetric titration.

Untersuchungen zum ternären System Bi/Te/O, III. Bestimmung thermodynamischer Daten der ternären Verbindungen/Investigations on the Ternary System Bi/Te/O,III. Determination of Thermodynamic Data of Ternary Compounds

1999 ◽  
Vol 54 (2) ◽  
pp. 252-260 ◽  
Author(s):  
P. Schmidt ◽  
C. Hennig ◽  
H. Oppermann
Keyword(s):  
Solid State ◽  
Ternary System ◽  
Thermodynamic Data ◽  
Phase Relations ◽  
Solid State Reactions ◽  
Enthalpies Of Formation ◽  
Ternary Compounds ◽  
Heats Of Solution

The phase relations in the ternary system Bi/Te/O have been determined in previous studies by solid state reactions. Thermodynamical data have now been obtained for the pertinent equilibria. The heats of solution of Bi2O3, Bi12TeO20, Bi10Te2O19, Bi16Te5O34, Bi2TeO5, Bi2Te2O7, Bi2Te4O11 and TeCl4 were determined in 4N HCl. From these the enthalpies of formation of bismuth tellurites at 298 K have been derived:⊿H°b (Bi12TeO20, f, 298) = -901,6 ± 8 kcal/mol,⊿H°b (Bi10Te2O19, f, 298) = -856,1 ± 9 kcal/mol,⊿H°b (Bi16Te5O34, f, 298) = -1519,5 ± 17 kcal/mol,⊿H°b (Bi2TeO5, f, 298)= -222,8 ± 3 kcal/mol,⊿H°b (Bi2Te2O7, f, 298)= -299,4 ± 4 kcal/mol,⊿H°b (Bi2Te4O11, f, 298)= -448,2 ± 7 kcal/mol.

Structure evolution, ionic and proton conductivity of solid solutions based on Nd2Hf2O7

2020 ◽  
Vol 46 (11) ◽  
pp. 17383-17391 ◽  
Author(s):  
A.V. Shlyakhtina ◽  
N.V. Lyskov ◽  
A.N. Shchegolikhin ◽  
S.A. Chernyak ◽  
A.V. Knotko ◽  
...  
Keyword(s):  
Proton Conductivity ◽  
Solid Solutions ◽  
Structure Evolution

scholarly journals Point Defects in Materials Part I: Behavior and Characteristics in Different Material Classes

MRS Bulletin ◽  
1991 ◽  
Vol 16 (11) ◽  
pp. 28-32
Author(s):  
David N. Seidman ◽  
Donglu Shi
Keyword(s):  
Enthalpy Of Formation ◽  
Point Defects ◽  
Theoretical Calculations ◽  
Pure Copper ◽  
Historical Review ◽  
Enthalpies Of Formation ◽  
Professor Emeritus ◽  
Face Centered Cubic ◽  
Interstitial Atoms ◽  
The Enthalpy Of Formation

In this issue of the MRS Bulletin we present five papers that involve point defect phenomena in a wide variety of materials—metals, conducting ceramic oxides, semiconductors, amorphous alloys, and high Tc superconducting oxides. The unifying theme of this issue is point defects—zero-dimensional defects. Even for the high Tc oxides, where planar defects are discussed, it is the ordering of oxygen/vacancy chains that ultimately gives rise to twins in the famous YBa2Cu3O7.δ (1:2:3) oxide superconductor.Hillard Huntington, professor emeritus of physics at Rensselaer Polytechnic Institute, is an early and important pioneer in the study of point defects in metals. A theorist, he has also performed many experiments over the years; for example, he performed key early experiments on electromigration effects. Huntington's article presents a historical review of the research on vacancies and self-interstitial atoms in metals during the period that stretches from the mid-1930s to the mid-1960s. He played a crucial role in this field as a result of his seminal theoretical calculations, with Fred Seitz in 1942, on the enthalpies of formation and migration of vacancies or self-interstitial atoms in pure copper. Huntington's and Seitz's calculations indicated that diffusion occurs predominantly by a monovacancy mechanism since the enthalpy of formation of a self-interstitial atom, the [100] split form, also called the dumbbell form, is too large to be compatible with the activation enthalpy for self-diffusion in copper. It is now well established that the latter is given by the sum of the enthalpy of formation and the enthalpy of migration of a monovacancy in many face-centered-cubic (fcc), body-centered-cubic (bec), and hexagonal-close-packed (hcp) metals.

Sign in / Sign up

Export Citation Format

Share Document