Lattice Models and Cluster Expansions for the Prediction of Oxide Phase Diagrams and Defect Arrangements

Author(s):  
G. Ceder ◽  
P. D. Tepesch ◽  
G. D. Garbulsky ◽  
A. F. Kohan
2015 ◽  
Vol 814 ◽  
pp. 313-318 ◽  
Author(s):  
Jia Lian Li ◽  
Shu Liang Wang ◽  
Lu Jiang Zhou ◽  
Xiao Hong Wang ◽  
Yuan Hua Lin ◽  
...  

The addition of the rare earth elements into the Ag-based filler alloy, which is typical and important, can control and eliminate the negative effect of impurity elements, and furthermore, it improves the spreading property of the Ag-based filler alloy. Phase diagram provides an important direction for materials design of the Ag-based filler alloy. Thus it is necessary to investigate the phase diagrams and construct the thermodynamic database. On the basis of this background, thermodynamic assessments of the Au-Gd, Tb binary systems were carried out by using the CALPHAD (Calculation of Phase Diagrams) method based on the experimental data including thermodynamic properties and phase equilibrium. The Gibbs free energies of the solution phases were described by sub-regular solution models with the Redlich-Kister equation, while all of the intermetallic compounds were described by sub-lattice models. A consistent set of thermodynamic parameters was derived from describing the Gibbs free energies of each solution phase and intermetallic compound. The calculated phase diagram achieved consistency with the available experiments. Then combined with the assessed relevant binary systems, the Ag-Au-Gd, Tb ternary systems have been predicted. The thermodynamic database of these ternary systems has been developed to present the significant information for the design of Ag-based filler alloys.


2006 ◽  
Vol 149 (2) ◽  
pp. 1512-1518
Author(s):  
N. N. Ganikhodjaev ◽  
C. H. Pah

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Conrad W. Rosenbrock ◽  
Konstantin Gubaev ◽  
Alexander V. Shapeev ◽  
Livia B. Pártay ◽  
Noam Bernstein ◽  
...  

AbstractWe introduce machine-learned potentials for Ag-Pd to describe the energy of alloy configurations over a wide range of compositions. We compare two different approaches. Moment tensor potentials (MTPs) are polynomial-like functions of interatomic distances and angles. The Gaussian approximation potential (GAP) framework uses kernel regression, and we use the smooth overlap of atomic position (SOAP) representation of atomic neighborhoods that consist of a complete set of rotational and permutational invariants provided by the power spectrum of the spherical Fourier transform of the neighbor density. Both types of potentials give excellent accuracy for a wide range of compositions, competitive with the accuracy of cluster expansion, a benchmark for this system. While both models are able to describe small deformations away from the lattice positions, SOAP-GAP excels at transferability as shown by sensible transformation paths between configurations, and MTP allows, due to its lower computational cost, the calculation of compositional phase diagrams. Given the fact that both methods perform nearly as well as cluster expansion but yield off-lattice models, we expect them to open new avenues in computational materials modeling for alloys.


2019 ◽  
Vol 99 (20) ◽  
Author(s):  
M. D. Mulanix ◽  
Demetrius Almada ◽  
Ehsan Khatami

2020 ◽  
Vol 7 (1) ◽  
Author(s):  
Lian-Cheng Wang ◽  
Matthew H. Kaye

Abstract During burnup of nuclear fuel, fission products accumulate. Post-irradiation examination of burned up nuclear fuel has revealed the presence of several phases, namely, the fuel matrix of UO2, with dissolved oxides present; a white metallic phase consisting of the so-called “noble metals” (i.e., Mo–Ru–Pd–Rh–Tc); a gray oxide phase consisting of alkali or alkaline earth oxides (e.g., BaZrO3 or Cs2UO4); and an another metallic inclusion containing a mixture of UPd3–URh3–URu3, which is not completely assessed due to the lack of phase diagrams of the UPd3–URh3, URh3–URu3, and UPd3–URu3. Understanding how these phases behave becomes especially important from a safety perspective, if one considers a potential accident scenario. The quaternary system U–Pd–Rh–Ru has been evaluated and a thermodynamic model has been developed by first considering the six binary subsystems and the four ternary subsystems. A critical examination of the U–Pd, U–Rh, and U–Ru experimental phase diagrams has been made, with attention placed on both the solution phases, generally present on the uranium side of the diagrams and the UPd3–URh3–URu3 compounds. Finally, the implications of this new model and its potential refinements of the Royal Military College of Canada nuclear fuel treatment developed by previous authors (notably the RMCC group under Thompson and Lewis) will be explored.


1995 ◽  
Vol 10 (7) ◽  
pp. 1772-1778 ◽  
Author(s):  
B.C. Chakoumakos

For crystal structures of oxides with tetrahedral coordination polyhedra, the average number of tetrahedra participating in the sharing of a corner, i.e., Zoltai's tetrahedral sharing coefficient, provides a measure of the degree of polymerization of the tetrahedra. By contouring oxide phase diagrams with Zoltai's tetrahedral sharing coefficient, crystal structure systematics can be conveniently displayed and correlated with other physical and thermochemical properties. The advantages of this analysis are (i) a structural map guides exploration for new compounds, (ii) possible structures for existing compounds that are not known are suggested, (iii) the internal consistency of the chemistry of specific compounds is tested by structural constraints, (iv) the physical behavior and properties of a family of compounds in a chemical system can be correlated with the degree of polymerization of the tetrahedra, and (v) the analysis lends itself to computer programming, in that contour templates of tetrahedral sharing coefficients for different types of oxide systems can be easily determined and overlaid on traditional phase diagrams. Shortcomings to this approach are that the tetrahedral sharing coefficient does not define a unique tetrahedral anion topology, ambiguities arise if some of the oxygen atoms are not part of the tetrahedral anion, and many chemical systems contain oxides where one or more of the tetrahedral cations adopt other coordination geometries.


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