Cerium in structural and stainless steels and cast iron

Keis, N. V.; Komissarov, A. I.

doi:10.1007/bf00650773

Cited by 3 publications

(4 citation statements)

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“…Figure 6 presents the calculated hybridization functions Δ(E) for 4f and 5f monopnictides LnX and AnX (Ln = Ce, An = Th, U, Pu, and X = N, P, As, Sb, Bi) with space group Fm3m and a structure similar to NaCl. We reproduce previously reported results on Δ(E) for CeX 44 and the established trends in similar compounds, 48,49 indicating the high fidelity of our calculations. Our analysis further identifies a number of similarities and trends in Δ(E) features in various 4f and 5f monopnictides as follows.…”

Section: Perovskite Heterostructure Predictionsupporting

confidence: 88%

A high-throughput data analysis and materials discovery tool for strongly correlated materials

et al. 2018

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Modeling of f-electron systems is challenging due to the complex interplay of the effects of spin-orbit coupling, electron-electron interactions, and the hybridization of the localized f-electrons with itinerant conduction electrons. This complexity drives not only the richness of electronic properties but also makes these materials suitable for diverse technological applications. In this context, we propose and implement a data-driven approach to aid the materials discovery process. By deploying state-of-the-art algorithms and query tools, we train our learning models using a large, simulated dataset based on existing actinide and lanthanide compounds. The machine-learned models so obtained can then be used to search for new classes of stable materials with desired electronic and physical properties. We discuss the basic structure of our f-electron database, and our approach towards cleaning and correcting the structure data files. Illustrative examples of the applications of our database include successful prediction of stable superstructures of double perovskites and identification of a number of physically-relevant trends in strongly correlated features of f-electron based materials.

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Section: Perovskite Heterostructure Predictionsupporting

confidence: 88%

A high-throughput data analysis and materials discovery tool for strongly correlated materials

et al. 2018

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“…in Ref. 9, We conclude that for the Ce monopnictides, the hybridization function is a reliable measure of localization. Similar trends are observed when Ce is replaced by Gd (see Fig.…”

Section: A the Hybridization Functionmentioning

confidence: 57%

“…8 Ce is also used for steel hardening processes and in Al coatings. [9][10][11] Depending on the application, Ce-based compounds with different materials properties are needed, and since the electronic structure is often decisive in determining these properties, understanding of the degree of localization/delocalization of the 4f shell is crucial. In fact, it is important to understand the degree of localization/delocalization of the f-shell, in general, for lanthanide-and actinidecompounds.…”

Section: Introductionmentioning

confidence: 99%

Combining electronic structure and many-body theory with large databases: A method for predicting the nature of 4f states in Ce compounds

Herper¹,

Ahmed²,

Wills³

et al. 2017

Phys. Rev. Materials

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Recent progress in materials informatics has opened up the possibility of a new approach to accessing properties of materials in which one assays the aggregate properties of a large set of materials within the same class in addition to a detailed investigation of each compound in that class. Here we present the first large scale investigation of electronic properties and correlated magnetism in Ce-based compounds accompanied by a systematic study of the electronic structure and 4f-hybridization function of a large body of Ce compounds. We systematically study the electronic structure and 4f-hybridization function of a large body of Ce compounds with the goal of elucidating the nature of the 4f states and their interrelation with the measured Kondo energy in these compounds. The hybridization function has been analyzed for more than 350 data sets (being part of the IMS data base) of cubic Ce compounds using electronic structure theory that relies on a full-potential approach. We demonstrate that the strength of the hybridization function, evaluated in this way, allows us to draw precise conclusions about the degree of localization of the 4f states in these compounds. The theoretical results are entirely consistent with all experimental information, relevant to the degree of 4f localization for all investigated materials. Furthermore, a more detailed analysis of the electronic structure and the hybridization function allows us to make precise statements about Kondo correlations in these systems. The calculated hybridization functions, together with the corresponding density of states, reproduce the expected exponential behavior of the observed Kondo temperatures and prove a consistent trend in real materials. This trend allows us to predict which systems may be correctly identified as Kondo systems. A strong anti-correlation between the size of the hybridization function and the volume of the systems has been observed. The information entropy for this set of systems is about 0.42. Our approach demonstrates the predictive power of materials informatics when a large number of materials is used to establish significant trends. This predictive power can be used to design new materials with desired properties. The applicability of this approach for other correlated electron systems is discussed.

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“…group F m3m and a structure similar to N aCl. We reproduce previously reported results on ∆(E) [189] for CeX and the established trends in similar compounds [191], indicating the high fidelity of our calculations. Our analysis also identifies a number of similarities and trends in ∆(E) features in various 4f and 5f monopnictides as follows.…”

Section: A Search For Strongly Correlated Actinidessupporting

confidence: 88%

Interplay of electron correlations and lattice distortions in transition metal coordination compounds

Hafiz¹

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Cerium in structural and stainless steels and cast iron

Cited by 3 publications

References 0 publications

A high-throughput data analysis and materials discovery tool for strongly correlated materials

A high-throughput data analysis and materials discovery tool for strongly correlated materials

Combining electronic structure and many-body theory with large databases: A method for predicting the nature of 4f states in Ce compounds

Interplay of electron correlations and lattice distortions in transition metal coordination compounds

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