Interpretable Machine Learning for Materials Design

Fueled by the widespread adoption of Machine Learning (ML) and the high-throughput screening of materials, the data-centric approach to materials design has asserted itself as a robust and powerful tool for the in-silico prediction of materials properties. When training models to predict material properties, researchers often face a difficult choice between a model's interpretability or its performance. We study this trade-off by leveraging four different state-of-the-art ML techniques: XGBoost, SISSO, Roost, and TPOT for the prediction of structural and electronic properties of perovskites and 2D materials. We then assess the future outlook of the continued integration of ML into materials discovery and identify key problems that will continue to challenge researchers as the size of the literature's datasets and complexity of models increases. Finally, we offer several possible solutions to these challenges with a focus on retaining interpretability and share our thoughts on magnifying the impact of ML on materials design

Complex modification technology of bituminous insulating materials

© National Academy of Sciences of the Republic of Kazakhstan, 2017. Strategic trend of modern oil refining industry is concluded in further extension of oil refining. On this evidence, development of intensive technology for processing of heavy oil residuals taking into account new scientific achievements on physical-chemical mechanics of oil dispersed systems [1], with a view to produce special bitumen with tailor-made properties and paint materials on their basis is actual task. High insulating properties with respect to aqueous media, as well as cheapness and practically inexhaustible domestic raw material base refer to the primary advantages of bitumen as a film-forming basis of paint materials [1-4] . Factors constraining wide use of coatings on the bitumen basis are their low physical-mechanical properties, i.e. hardness, adhesion and strength [5-9]. This is connected with raw material chemical composition features, technological conditions of the heavy oil residuals’ oxidation process [10] . It is expedient to use fluxes of heavy oils of naphtheno-aromatic base with minimal content of paraffin hydrocarbons, which reserves are extremely insignificant, as the raw material for production of special bitumen. In this connection, enhancement of the bitumen production raw material base by involvement of the heavy oil residuals of resin-paraffin base proves actuality of the topic

Assessment of inhibitive property of sulfur as a filler of polymer materials with a view to reduce technogenic impact on ecology

© National Academy of Sciences of the Republic of Kazakhstan, 2017. According to modern representations bitumen polymer compositions are dispersions of polymers with bitumens. The important stage of creation of durable insulating materials is their inhibition in consequence of oxidation processes in conditions of their application. In this connection the most acceptable substance is sulfurcontaining compounds, which effectively perform this role. Currently sulfur production is sharply marked from the number of other extractive industries that from the ecological point of view the most important problem is not achievement of sustained development condition by the sulfur production, but solution of problems of safe storage or even disposal of extracted sulfur. As against other extractive industries, which main efforts are focused on the search of more effective methods of production of required component against its decreasing world reserves, leading companies in sulfur industries worried first of all by the search of new ways for safe management by extracted by them resource

First-principles studies of electron-phonon induced superconductivity and beyond

The prospect of precisely predicting the behavior of solids entirely by means of theory and computations is enticing. This dissertation presents the results of the application of the first-principles physical approaches to study superconductivity in a set of materials.In the first chapter a brief overview of the key concepts used in this manuscript in given. A description of the theoretical methodology and the key computational techniques used in this work constitute the subject of chapter 2. Studies of class-I/conventional and class-II/non-conventional superconducting materials are contained in chapters 3 and 4 respectively. In particular, precise calculations of the electron-phonon interaction and superconducting parameters of elemental lithium at ambient conditions and under pressure and lithium-intercalated borocarbide compounds are presented. In addition, the application of first-principle techniques to study iron selenide in multiple configurations is given. A discussion of superconductivity in complex oxides is presented in chapter 5 with emphasis on the importance of oxygen octahedra tilts. And, finally, concluding remarks from the author are given in the last chapter

Computer simulation of bubble formation

Properties of liquid metals (Li, Pb, Na) containing nanoscale cavities were studied by atomistic Molecular Dynamics (MD). Two atomistic models of cavity simulation were developed that cover a wide area in the phase diagram with negative pressure. In the first model, the thermodynamics of cavity formation, stability and the dynamics of cavity evolution in bulk liquid metals have been studied. Radial densities, pressures, surface tensions, and work functions of nano-scale cavities of various radii were calculated for liquid Li, Na, and Pb at various temperatures and densities, and at small negative pressures near the liquid-gas spinodal, and the work functions for cavity formation in liquid Li were calculated and compared with the available experimental data. The cavitation rate can further be obtained by using the classical nucleation theory (CNT). The second model is based on the stability study and on the kinetics of cavitation of the stretched liquid metals. A MD method was used to simulate cavitation in a metastable Pb and Li melts and determine the stability limits. States at temperatures below critical (T < 0.5Tc) and large negative pressures were considered. The kinetic boundary of liquid phase stability was shown to be different from the spinodal. The kinetics and dynamics of cavitation were studied. The pressure dependences of cavitation frequencies were obtained for several temperatures. The results of MD calculations were compared with estimates based on classical nucleation theory

Complex modification technology of bituminous insulating materials

© National Academy of Sciences of the Republic of Kazakhstan, 2017. Strategic trend of modern oil refining industry is concluded in further extension of oil refining. On this evidence, development of intensive technology for processing of heavy oil residuals taking into account new scientific achievements on physical-chemical mechanics of oil dispersed systems [1], with a view to produce special bitumen with tailor-made properties and paint materials on their basis is actual task. High insulating properties with respect to aqueous media, as well as cheapness and practically inexhaustible domestic raw material base refer to the primary advantages of bitumen as a film-forming basis of paint materials [1-4] . Factors constraining wide use of coatings on the bitumen basis are their low physical-mechanical properties, i.e. hardness, adhesion and strength [5-9]. This is connected with raw material chemical composition features, technological conditions of the heavy oil residuals’ oxidation process [10] . It is expedient to use fluxes of heavy oils of naphtheno-aromatic base with minimal content of paraffin hydrocarbons, which reserves are extremely insignificant, as the raw material for production of special bitumen. In this connection, enhancement of the bitumen production raw material base by involvement of the heavy oil residuals of resin-paraffin base proves actuality of the topic