Стабильность и ионная проводимость материалов для металл-ионных аккумуляторов /Stability and ionic conductivity of materials for metal ion batteries тема диссертации и автореферата по ВАК РФ 00.00.00, кандидат наук Мальцев Алексей Павлович

• Мальцев Алексей Павлович
• кандидат наук
• 2026

Оглавление диссертации кандидат наук Мальцев Алексей Павлович

Table of contents

Introduction

Chapter 1. Background

1.1 Solid state electrolytes

1.2 Anode materials for Li-ion batteries

1.3 Anode materials for Na, K, Ca-ion batteries

1.4 Computational methods for materials prediction and properties calculations

Chapter 2. Computational methods

2.1 Structure prediction methods

2.2 Density functional theory

2.3 Machine learning interatomic potentials

2.4 Lattice dynamics: calculation of thermodynamic properties and

proving dynamic stability of materials

2.5 Molecular dynamics simulation

2.6 Electrochemical properties calculation

Chapter 3. Order-disorder phase transition and ionic conductivity in a

Li2Bi2Hi2 solid electrolyte

3.1 Problem statement

3.2 Details of the methodology

3.3 Results and discussion

3.3.1 Crystal structure and the effect of exchange correlation functionals

3.3.2 Machine learning interatomic potentials construction

3.3.3 Simulation of diffusion and phase transitions

Chapter 4. Computational screening for novel solid-state electrolytes in

Li3MX6 composition

4.1 Problem statement

4.2 Details of the methodology

4.3 Results and discussion

4.3.1 Phase Stability Analysis

4.3.2 Ionic conductivity and diffusion coefficients

4.3.3 Novel structures with other compositions

Chapter 5. Stability and ionic conductivity of binary compounds

5.1 Problem statement

5.2 Details of the methodology

5.3 Results and discussion

5.3.1 Li-P binary system

5.3.2 Li-Ge binary system

5.3.3 Na-Ge binary system

5.3.4 K-Ge binary system

Chapter 6. Polyaromatic hydrocarbons as anode materials for Ca-ion

batteries

6.1 Problem statement

6.2 Details of the methodology

6.3 Results and discussion

6.3.1 Isolated molecules of PAH

6.3.2 PAH crystals

Conclusion

References

Acknowledgements

Appendix A

Appendix B

Appendix C

Введение диссертации (часть автореферата) на тему «Стабильность и ионная проводимость материалов для металл-ионных аккумуляторов /Stability and ionic conductivity of materials for metal ion batteries»

Introduction

Relevance of the chosen topic. Electrochemical energy storage is one of the key technologies to promote the development of new energy technologies and achieve the goal of carbon neutrality, while the complementarity between renewable energy sources and energy storage technologies is the basis for supporting the sustainable and large-scale development of environmentally friendly energy sources.

As one of the most mature and widely used electrochemical energy storage technologies, lithium-ion batteries with graphite anode have become a bottleneck in the further development of energy storage technology due to their cost, capacity limitations and safety [1-5] deficiencies. To overcome these difficulties several approaches were proposed. Costs limitations are possible to solve switching to cheaper materials, such as other metals [6]; capacity limitations might be overcome with the use of other types of anodes (including metallic lithium) [7] or multivalent cations, such as magnesium, calcium, zinc, aluminum, as mobile ions [8]. However, post-lithium batteries suffer from dendrite growth, and therefore have a safety problem no less than that of lithiumion batteries [9]. These issues include low cyclability and low Coulomb efficiency, which lead to a gradual decrease in capacity during cycling and possible short circuits and thermal instability, which often renders such batteries explosive [9]. The primary way to solve these problems is the transition from liquid organic electrolytes to an inorganic solid electrolyte and to all-solid-state-batteries. Solid electrolyte batteries offer greater safety and durability by preventing dendrite formation and short circuits. Their thermal stability and resistance to dendrite formation improve their cyclability, making them a reliable long-term option with the ability to maintain current capacity over 10,000 cycles [10].

Solid-state batteries, with their higher thermal stability, energy density, mechanical strength, and longer service life, have become the subject of intense competition and focused research in related fields around the world. Therefore, the exploration of new electrode and solid-state electrolyte materials with excellent overall performance is undoubtedly of great scientific significance and has broad application prospects [11; 12]. Both electrodes and electrolytes in all-solid-state-batteries must have the following properties: good thermal, electrochemical, mechanical, and interface stability, high ionic conductivity, at the same time electrodes must be good electronic conductors, while solid electrolytes must be electronic insulators [13; 14].

An experimental study of stability, ionic conductivity, and other properties of solids is a complex problem requiring the solution of a number of problems, namely, accurate synthesis and preparation of a material and precise measurements, which might be time-consuming and expensive.

Despite the regular appearance of publications with new electrode materials and solid electrolytes and more detailed studies of already discovered materials, information of such compounds remains still predominantly unsystematized and scattered; at the same time properties of solid electrolyte interphases remain even more unstudied. Quantum chemical calculations and molecular dynamics simulations can be useful tools for the prediction of thermodynamic, spectroscopic and kinetic properties of known materials, as well as compounds which are still not synthesized. In some cases, calculation methods might be the only source of useful information.

Goal. The aim of present dissertation is to investigate thermodynamic stability, electrochemical properties, and ionic conductivity and diffusion in promising materials for metal ion batteries with the use of evolutionary structure prediction methods, ab initio calculations, molecular dynamics (MD) simulations, and machine learning interatomic potentials (MLIP). A key focus is on developing a robust methodology for machine learning interatomic potentials construction, training and validation with active learning schemes.

Objectives. To achieve the aims, the following objectives of the present dissertation work were established:

1. Investigation of solid electrolytes Li2Bi2Hi2 and LiCBnHi2 using DFT and MD, including:

1.1 DFT calculation of isomorph structures with the use of different DFT functionals, determination of the most suitable functional.

1.2 MLIPs preparations based on selected DFT functionals.

1.3 MD simulations of temperature induced phase transitions, diffusion and ionic conductivity calculations.

2. Investigation of diffusion in solid electrolytes Li3InF6 and Li3InI6 including:

2.1 MLIPs preparations.

2.2 MD simulations of diffusion, ionic conductivity calculations.

3. Investigation of Li-P, Li-Ge, Na-Ge, K-Ge binary system, including:

3.1 USPEX evolutionary structure prediction of thermodynamically stable and metastable compounds with combination of DFT calculations.

3.2 Preparation of MLIPs.

3.3 MD simulations of diffusion, ionic conductivity calculations, determination of diffusion pathways.

4. Density functional theory (DFT) investigation of Ca-intercalated polyaromatic hydrocarbons (PAH), namely anthracene (AN), tetracene (TN), and pentacene (PN), including:

4.1 DFT calculation of various Ca-PAH compounds and construction of quasibinary convex hulls;

4.2 Calculations of properties of Ca-PAH thermodynamically stable compounds, such as volume expansion, electrochemical average voltages versus metallic calcium, electronic properties;

4.3 Diffusion paths calculations.

Assertions that are presented for defense and the novelty of research. The

scientific novelty of each research objective can be expressed in the main results submitted for the defense:

1. Temperature-induced phase transitions and ionic conductivity of Li2Bi2Hi2 and LiCBnHi2 solid electrolytes was investigated using machine learning interatomic potentials (MLIPs) based on density functional theory (DFT) with van der Waals interactions (vdW). The use of machine learning interatomic potentials has allowed us to study large systems (>2000 atoms) in long (nanosecond-scale) molecular dynamics runs with ab initio quality. Using this approach, together with vdW corrections, controversies between previous theoretical and experimental results were eliminated; the simulated temperature of order-disorder phase transition, lattice parameters, diffusion, ionic conductivity, and activation energies are in good agreement with experimental data.

2. Ionic conductivity and activation energies of diffusion in new predicted solid electrolytes Li3InF6 and Li3InI6 were calculated using MD simulations and constructed vdW-corrected MLIPs. Both compounds have high ionic conductivity of 1 - 2 mS cm"1 at room temperature with activation barriers of 259 and 268 meV, respectively.

3. Using evolutionary structure prediction algorithm USPEX, DFT calculations and quasiharmonic approximation (QHA), convex hulls of the Li-P, Li-Ge, Na-Ge, K-Ge system at various temperatures were calculated and the temperature-composition phase diagram was obtained, delineating the stability regions of each phase.

3.1 In the Li-P system, Li3P, LiP, Li3P7, Li3P11, LiP7 compounds are thermodynamically stable and Li4P3, Li5P4, LiP5 are metastable at room temperature. Diffusion of lithium ions in the Li-P compounds was studied for the first time using MD calculations with constructed MLIP. Most of the structures have high ionic conductivity of 10"3 - 10"2 Scm"1 at room temperature and low activation barriers of diffusion not exceeding 300 meV, however in Li3P11 and LiP7 diffusion is negligible. Diffusion topology is in connection with phosphorous bonding patterns, which obey the Zintl-Klemm concept.

3.2 In the Li-Ge system, LiGe, Li7Ge3, Li13Ge4, Li15Ge4, Li17Ge4 are thermodynamically stable, and Li7Ge12, Li12Ge7, Li5Ge2 are metastable at room temperature. Diffusion of lithium ions in the Li-Ge compounds was studied for the first time using MD calculations with constructed MLIP. We have found that most of the structures have high ionic conductivity of about 10"2 - 10"1 S cm"1 at room temperature. However, LiGe, Li9Ge4, and Li7Ge12, are inferior in ionic conductivity to the other structures, and diffusion in these phases depends on the availability of vacancies; the concentration of lithium atoms in the structure determines both the topology of the diffusion channel network, and the Ge-arrangements.

3.3 In the Na-Ge system, NaGe, Na2Ge, and Na9Ge4 are confirmed as stable, and K4Ge23, K3Ge17, and KGe in the K-Ge system. 14 metastable Na-Ge compositions, and 3 metastable K-Ge compositions with Ehull < 40 meV/atom at room temperature were identified. Using constructed MLIPs thermal stability and diffusion in Na-Ge and K-Ge systems was studied for the first time, revealing that several metastable Na-Ge structures remain kinetically stable up to 600 K. Most Na-Ge phases have high ionic conductivity up to 10"2 S cm"1 at room temperature, due to low diffusion activation barriers and interconnected diffusion paths. In contrast, K-Ge phases exhibit limited structural diversity and diffusion, primarily vacancy-driven, with ionic conductivity an order of magnitude lower than Na-Ge compounds.

4. For the first time the potential of polyaromatic hydrocarbons (PAHs) -anthracene, tetracene, and pentacene - as novel anode materials for calcium-ion batteries (CIBs) using DFT calculations was explored. These PAH crystals exhibit favorable calcium intercalation energetics, low volume expansion

(less than 20%, and remarkably less than 8% for pentacene), and high theoretical capacities that surpass those of lithium-intercalated graphite. Calcium intercalation modulates the electronic properties of PAHs, leading to a reentrant semiconducting-metallic-semiconducting behavior, while diffusion kinetics shows competitive barriers for calcium migration. These findings position PAHs, particularly pentacene, as promising candidates for high-performance CIBs.

Research methods. All DFT calculations are performed using VASP code [15; 16] with plane wave basis set with projector augmented wave (PAW method) potentials [17; 18]. Different GGA [19] density functional were tested and used. Thermodynamic stability was evaluated using convex hull approach. Dynamical stability of the structures was proved by the absence of imaginary vibrational frequencies, calculated using harmonic or quasiharmonic approximations with phonopy [20] package.

To predict possible new stable and metastable structures evolutionary algorithm USPEX [21-23] was used, all previously known phases were also included for consideration and were taken from Materials Project (MP) [24] and Open Quantum Materials Database (OQMD) [25; 26] databases.

Moment Tensor Potential (MTP) MLIP was constructed using MLIP-3 code [2729], geometries for training set preparation were collected from ab initio molecular dynamics (AIMD) and with the use of active learning (AL). LAMMPS package [3033] was used for MD simulations.

The theoretical and practical significance. The achieved results provide the theoretical and practical significance of the dissertation:

1. A procedure for constructing and validating machine learning potentials for single- and multi-component systems has been refined and tested. This includes a methodology for modeling temperature-induced phase transitions and ionic conductivity. The successful replication of experimental data for Li2B12H12 and LiCB11H12 validates this approach and resolves discrepancies with previous theoretical work, providing a reliable tool for future studies.

2. Calculated ionic conductivities suggest Li3InF6 and Li3InI6 are promising solidstate electrolyte materials, warranting further experimental investigation.

3. New metastable compounds have been identified in Li-P, Li-Ge, Na-Ge, and K-Ge systems. These compounds are predicted to form under non-equilibrium conditions and are therefore expected to appear during charge-discharge processes in alkali metal-ion batteries. The presence of these metastable phases

could significantly influence the electrochemical reactions occurring within the anode, potentially impacting battery performance, stability, and lifespan. The identification of these compounds provides a basis for further research into their formation mechanisms, properties, and impact on battery performance, ultimately enabling the design of more durable and efficient energy storage devices.

4. The identification of PAHs, particularly pentacene, as promising anode materials for CIBs holds significant promise for advancing energy storage technologies. The calculated high theoretical capacities, combined with low volume expansion and competitive calcium diffusion kinetics, suggest the potential for highperformance CIBs with improved energy density, cycling stability, and safety compared to existing technologies. This work paves the way for experimental validation and the development of practical PAH-based CIB electrodes, contributing to the diversification of battery chemistries.

The validity and reliability of the results. The validity and reliability of the obtained results presented in this dissertation are supported by the application of established computational methods within density functional theory (DFT) and molecular dynamics (MD), including careful convergence testing and parameter selection. The machine learning potentials developed were rigorously validated through comparisons with high-level DFT calculations using independent training and validation datasets, with statistical metrics used to quantify accuracy, further validated by the successful reproduction of experimental data if such were presented in the literature. Findings from this work have been published in peer-reviewed scientific journals and presented at international and national conferences. Extensive supplementary materials are introduced aiming to help in results reproducibility.

Approbation of research results. The dissertation results were published in 5 peer-reviewed, scientific papers including 4 papers in Q1 and 1 paper in Q2 (indexed in WoS/Scopus), and were presented in 8 conferences, including 5 poster presentations (Modern trends in Computational Materials Discovery, 17 - 21 Nov, 2022, Isfahan; First All-Russian Conference on Computer Materials Science, 30 Oct - 2 Nov, 2023 Skoltech, Russia; XXXVIII Fortov International Conference on Interaction of Intense Energy Fluxes with Matter, 1-6 March, 2023, Elbrus, Russia; School-conference of young scientists with international participation "Ionic conductors: from modeling to experiment", October, 1 - 4, 2024, FGBOU VO SamSTU, Samara, Russia; Matter and Materials, 3 - 4 Mar, 2025, Skoltech, Russia), 2 oral presentations (Third International

Conference "Physics of Condensed Matter", 29 May - 3 June, 2023, ISSP RAS, Chernogolovka, Russia; 2nd Sino-Russian Symposium on Chemistry and Materials, May 29 - June 1, 2024, Skoltech, Russia Oral presentation: Prediction of new materials for battery applications), and one plenary session (IV All-Russian school of young scientists with international participation "Electrochemical devices: processes, materials, technologies, September, 22 - 25, 2024, Vyatka State University, Kirov, Russia).

Key results of research are described in 6 publications in journals indexed by Scopus and Web of Science:

1. Maltsev A. P., Chepkasov I. V., Kvashnin A. G., Oganov A. R. Ionic conductivity of lithium phosphides // Crystals. — 2023. — Vol. 13, no. 5. — P. 756.

2. Maltsev A. P., Chepkasov I. V., Oganov A. R. Order-disorder phase transition and ionic conductivity in a Li2B12H12 solid electrolyte // ACS Applied Materials & Interfaces. — 2023. — Vol. 15, no. 36. — P. 42511-42519.

3. Maltsev A. P., Chepkasov I. V., Oganov A. R. New promising class of anode materials for Ca-ion battery: polyaromatic hydrocarbons // Materials Today Energy. — 2024. — Vol. 39. — P. 101467.

4. Iosimovska A. V., Maltsev A. P., Chepkasov I. V., Oganov A. R. Thermodynamic stability and ionic conductivity in lithium-germanium binary system // Applied Physics Letters. — 2024. — Vol. 124, no. 16. — P. 163904.

5. Maltsev A. P., Iosimovska A. V., Chepkasov I. V., Oganov A. R. Structure transformations and ionic conductivity in germanides of sodium and potassium // Journal of Materials Chemistry A. — 2025. — Vol. 13, no. 20. — P. 1461214619.

6. Dallakyan O. L., Maltsev A. P., Chepkasov I. V., [et al.]. Computational screening for novel solid-state electrolytes in Li3MX6 composition // Journal of Energy Chemistry. — 2025. — Vol. 112. — P. 495-504.

Personal contribution of the author. The author's personal contributions include goal settings, conceptualization, methodology design, literature review and analysis, investigation and formal analysis of the results, publication in peer-reviewed journals, and presentations of the results at conferences. The author developed methodology for MLIP construction, its training, testing, validations. Author personal contribution in different parts of the work is the following:

1. The Author perform himself calculations of Li2Bi2Hi2 and LiCBnHi2 energies (including different isomorphs) with the use of different exchange-correlation functionals, validated and tested the functionals, trained MLIP on three DFT functionals and performed simulations of temperature induced phase transitions and diffusion with various vacancy concentrations.

2. Author performed training and validations of the MLIPs for Li3InI6 and Li3InF6 and diffusion and ionic conductivity calculations in these systems. Other properties, including thermodynamics, electronic structure and mechanical properties, were calculated by the co-authors in collaboration with the Computational Materials Science Laboratory of Yerevan State University.

3. Author performed himself training and validations of the MLIPs for Li-P system and calculated diffusion and ionic conductivity. USPEX search for stable and metastable structures was carried out with a contribution from I. V. Chepkasov (Skoltech).

4. Author performed himself training and validations of the MLIPs for Li-Ge system and calculated diffusion and ionic conductivity, thermal (using MD simulations) and dynamical (using quasiharmonic approximation) stability of the structures. USPEX search for stable and metastable structures was carried out with a contribution from A.I. Iosimovska (Skoltech) and I. V. Chepkasov (Skoltech).

5. Author performed himself training and validations of the MLIPs for Na/K-Ge system and calculated diffusion and ionic conductivity, thermal (using MD simulations) and dynamical (using harmonic approximation) stability of the structures. USPEX search for stable and metastable structures was carried out with a contribution from A.I. Iosimovska (Skoltech) and I. V. Chepkasov (Skoltech).

6. Author performed himself calculations of thermodynamic and electronic properties of various isomorphs of Ca intercalated polyaromatic hydrocarbons, including structure search, calculations of energies, charge transfer, volume expansion, average voltages, energy capacity, electronic band structures. Author thanks I. V. Chepkasov (Skoltech) for his contribution to the research, who calculated diffusion path along the potential energy surfaces using NEB method.

Заключение диссертации по теме «Другие cпециальности», Мальцев Алексей Павлович

Conclusion

Three different machine learning interatomic potentials (MLIPs), based on PBE, rev-vdW-DF2, and PBE-D3 data sets, were built for Li2Bi2Hi2. It has been shown that the revvdW-DF2 functional is the best one among all considered functionals to predict the phonon DOS spectrum, and, as a result, the MLIP based on it predicts phase transition temperature and lattice parameters in the temperature range from 0 to 1000 K with high accuracy.

Diffusion simulations have shown that Li2B12H12 without vacancies has almost no self-diffusion of Li+ cations in the low-temperature a-Li2B12H12 phase, while in the high-temperature (-Li2B12H12 phase, a superionic state is achieved with the ionic conductivity of up to 10-1 Scm-1 at 700 K. In contrast to the perfect Li2B12H12, a high diffusion rate is obtained both in a and (-phases of Li2B12H12 with vacancies and is about 10-4 - 10-3 S cm-1 at room temperature. The calculated activation energy for ionic conductivity is 343 meV at a vacancy concentration of 2 mol %.

The reorientation motion of the B12H122- anion is responsible for the superionic behavior and static orientation disorder in the high-temperature (-phase and high ionic conductivity in the a-phase with vacancies, although in most cases, there is no full rotation of the anion, at least during the simulation time of 1 ns. Instead, the observed rotation is up to 15 - 45°. It has been shown that in special cases of high temperature and high vacancy concentration, reorientation motion becomes full rotation with an approximate number of revolutions from 200 to 300 per 1 ns.

The MLIP constructed based on rev-vdW-DF2 data for LiCB11H12 also describes phase transition and ionic conductivity of room and high-temperature phases matching the experiment; the activation energy of ionic conductivity of the low-temperature phase is 467 meV; the ionic conductivity at room temperature is 10-6 - 10-5 S cm-1 and up to 1 S cm-1 in the high-temperature phase. Li2B12H12 and LiCB11H12 are promising solid electrolytes for all-solid-state lithium batteries.

Proposed methodology for the MLIP constructions and modeling of temperature-induce phase transitions and diffusion/ionic conductivity is proven to be reliable, giving the calculated properties in remarkable accuracy with experiment.

A detailed structural search for Li3MX6 compositions, where M represents In, Ga, or La, and X includes F, Cl, Br, and I was conducted. This comprehensive search involved DMSP calculations and the compilation of novel structures from DeepMind

data and existing literature. As a result, two metastable structures were identified: Li3InF6 with P3c1 symmetry and Li3InI6 with C2/c symmetry. The stable non-stoichiometric structures Li5InCl8, Li5InBr8, and Li5InI8 were also predicted. The dynamic stability of the new Li3MX6 compounds was further confirmed through phonon calculations, which revealed no imaginary frequencies.

Calculations of Li-ion conduction using Molecular Dynamics (MD) simulations and machine learning interatomic potentials (MLIP) demonstrated that the novel compounds P3c1-Li3InF6 and C2/c-Li3InI6 exhibit high ionic conductivities of 0.55 mScm-1 and 2.18 mScm-1 at 300 K, respectively. Ionic conduction path analyses using MD revealed a three-dimensional network for Li3InI6. In contrast, Li3InF6 features a two-dimensional conduction path perpendicular to the c-direction with an activation energy of256 meV; however, in the c direction, the activation energy is below 350 meV, suggesting that Li transport can be considered effectively three-dimensional.

The electrochemical stability windows for Li3InI6 and Li3InF6 are 0.7 V and 4 V, respectively, making these materials promising candidates for future all-solid-state batteries as solid-state electrolytes. The crystal structure, stability, and high lithium content in the chemical formula further enhance their potential.

An extensive study of lithium-phosphorous compounds as promising candidates for solid-state anodes or components of electrolyte interphase in Li-ion or Li-metal batteries was performed. The first-principles calculations allowed to determine the stability regions of all considered structures in the temperature range from 0 to 700 K. It was found that Li3P - P63/mmc, LiP - P21/c, Li3P7 - P212121, Li3P11 - Cm, LiP7 - 141/acd are stable at room temperature, while at temperatures higher than 550 K Li3P11 becomes metastable and at temperature higher than 700 K Li5P4 becomes stable. The results indicate a variety of metastable compounds, some of which might exist at solid electrolyte interphase during battery operation. Diffusion of Li atoms was studied using molecular dynamics simulations with machine learning interatomic potentials. The high lithium diffusion was observed for Li3P, LiP5, Li5P4, Li4P3, and Li3P7, and their ionic conductivity is in a range 10-4 - 10-2 at room temperature. The qualitative dependence of ionic conductivity on the arrangement of phosphorous atoms were also determined, namely the compounds with 3D-network of phosphorus possess 1D conductivity (LiP5 and LiP7), compounds with phosphorus chains or broken chains display 2D type of conductivity (i.e. Li5P4), other arrangement leads to 3D conductivity. Lithium phosphides are a promising class of electrolytes for lithium metal batteries.

Diffusion in Li-Ge binary compounds has been simulated within molecular dynamics and machine-learning interatomic potentials. Most of the structures have high ionic conductivity of about ~ 10-2 - 10-1 Scm-1 at room temperature. However, both phases of LiGe, as well as Li9Ge4 and Li7Ge12, are inferior in ionic conductivity to the other structures and diffusion depends on the availability of vacancies; reactions with these compounds might be limited in lithiation/delithiation. The study of lithium diffusion paths in lithium-germanium compounds revealed that the concentration of lithium atoms in the structure determines the topology of diffusion channel network. In high lithium compounds, germanium is surrounded by lithium atoms and isolated from other germanium atoms, resulting in three-dimensional (3D) lithium diffusion. In medium concentration compounds, germanium forms two-centered Ge-Ge dumbbells, and diffusion remains 3D, but planes perpendicular to the Ge-Ge dumbbell lines become more preferred. In low lithium concentration compounds, germanium starts to form five-membered rings and stars, and diffusion becomes two-dimensional (2D), with lithium atoms inside the Ge rings strongly bound and not diffusing, as well as the outer lithium atoms closest to the rings. The findings suggest that lithium-germanium compounds are promising candidates for solid-state anodes, composite anodes, or components of the electrolyte interphase in lithium-ion or lithium-metal batteries, where high lithium diffusivity is essential.

Finally, the Na-Ge and the K-Ge binary systems have been comprehensively studied. Using density functional theory calculations and the USPEX evolutionary algorithm, convex hulls were constructed, representing all thermodynamically stable and low-lying metastable structures. The USPEX method allowed to find many new Na-Ge phases for the first time.

In the Na-Ge system, there are three thermodynamically stable phases: NaGe, Na2Ge, andNa9Ge4. Many metastable structures with Ehua less than 20 meV/atom were found, and their properties were analyzed. Using molecular dynamics and machine learning interatomic potentials, their thermal stability and ionic conductivity were studied. Low-energy metastable compounds Na7Ge12, Na11Ge6, Na13Ge6, Na7Ge3, and Na15Ge4 are dynamically stable and it may be possible to obtain them experimentally. All the structures have high ionic conductivity at room temperature (from ~ 10-3 to ~ 10-2 Scm-1) and low activation barriers of diffusion not exceeding 350 meV. Diffusion paths form connected 3D or 2D trajectories even in the absence of vacancies, for all compounds except NaGe, for which the mechanism of diffusion is entirely vacancy-based.

Structural and chemical diversity in the K-Ge system is much less than in the Na-Ge system. We have found three phases to be thermodynamically stable: K4Ge23, K3Gei7, and KGe, but only one low-energy metastable compound K5Ge4. All these phases are kinetically stable at elevated temperatures up to 600 K. K4Ge23 and K3Gei7 have a guest-host structures, in which there are no connected diffusion channels of potassium, and therefore, no diffusion in them was observed. Diffusion in KGe and K5Ge4 is an order of magnitude lower than in the related Na-Ge compounds.

It was shown that there are many stable and low-energy metastable Na-Ge and K-Ge compounds, most of which have exceptionally high ionic conductivities, comparable to those of related Li-Ge compounds, despite much larger ionic radii of Na and K. The findings suggest that germanium is a promising anode material for sodium-ion batteries.

With the use of DFT calculations intercalation and diffusion of calcium atoms in anthracene (AN), tetracene (TN), and pentacene (PN) crystals were studied. Up to 3, 4, and 5 calcium atoms per formula unit of the polyacene can be intercalated into AN, TN, and PN, respectively. Intermediates with Ca concentrations x = 0.71, 0.75, 0.8 (n = 2.5, 3, 4) in AN, TN and PN, respectively, are thermodynamically stable. Calculated activation energies of calcium diffusion along the molecules are less than 0.45 eV and barriers of Ca-jumps between molecules are less than 0.95 eV, which hinders the diffusion. During intercalation several conduction bands can be filled, so systems exhibit reentrant metal-semiconductor behavior. For all crystals volume change during intercalation is less than 20 % and for pentacene it is less than 8 %.

The results provide insights into the thermodynamics and kinetics of calcium intercalation into polyaromatic hydrocarbon crystals. Values of binding energy, satisfactory activation barriers of diffusion, low volume expansion make polyacene crystals promising anode materials for calcium ion batteries.

Список литературы диссертационного исследования кандидат наук Мальцев Алексей Павлович, 2026 год

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