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  • Elaboration of Aggregated Polysulfide Phases: From Molecules to Large Clusters and Solid Phases – Nano Letters 19, 10 (2019)

    Xiao Jiewen; Zhou Guangmin; Chen Hetian; Feng Xiang; Legut Dominik; Fan Yanchen; Wang Tianshuai; Cui Yi; Zhang Qianfan. Elaboration of Aggregated Polysulfide Phases: From Molecules to Large Clusters and Solid Phases. Nano Letters. 2019, vol. 19, issue 10, s. 7487-7493. ISSN 1530-6984, eISSN 1530-6992, DOI: https://doi.org/10.1021/acs.nanolett.9b03297. The article published in Nano Lett. 2019, 19, 7487-7493 is a comprehensive study of the solid-state lithium polysulfide intermediates in the lithium-sulphur battery. The lithium−sulphur (Li−S) battery, based on... Read More

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  • Catalytic Effect on CO2 Electroreduction by Hydroxyl-Terminated Two-Dimensional MXenes – CS Applied Materials & Interfaces 11, 40 (2019)

    Chen Hetian; Handoko Albertus D.; Xiao Jiewen; Feng Xiang; Fan Yanchen; Wang Tianshuai; Legut Dominik; Seh Zhi Wei; Zhang Qianfan. Catalytic Effect on CO2 Electroreduction by Hydroxyl-Terminated Two-Dimensional MXenes. ACS Applied Materials & Interfaces. 2019, vol. 11, issue 40, s. 36571-36579. ISSN 1944-8244, eISSN 1944-8252, DOI: https://doi.org/10.1021/acsami.9b09941. Electrocatalysis represents a promising method to generate renewable fuels and chemical feedstock from the carbon dioxide reduction reaction (CO2RR). However, traditional electrocatalysts based on transition metals are not... Read More

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  • S-Doped Graphene-Regional Nucleation Mechanism for Dendrite-Free Lithium Metal Anodes – Energy Materials 9, 24 (2019)

    Wang Tianshuai; Zhai Pengbo; Legut Dominik; Wang Lei; Liu Xiaopeng; Li Bixuan; Dong Chenxi; Fan Yanchen; Gong Yongji; Zhang Qianfan. S-Doped Graphene-Regional Nucleation Mechanism for Dendrite-Free Lithium Metal Anodes. Advanced Energy Materials. 2019, vol. 9, issue 24, art. no. 1804000. ISSN 1614-6832, eISSN 1614-6840, DOI: http://doi.org/10.1002/aenm.201804000. Our work, published in the ADVANCED ENERGY MATERIALS, deals with novel Li Metal batteries (LMBs). Lithium metal is the most promising anode material for next-generation batteries, owing to its... Read More

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  • Unique Double-Interstitialcy Mechanism and Interfacial Storage Mechanism in the Graphene/Metal Oxide as the Anode for Sodium-Ion Batteries – Nano Letters 19, 5 (2019)

    Wang Tianshuai; Qu Jiale; Legut Dominik; Qin Jian; Li Xifei; Zhang Qianfan. Unique Double-Interstitialcy Mechanism and Interfacial Storage Mechanism in the Graphene/Metal Oxide as the Anode for Sodium-Ion Batteries. Nano Letters. 2019, vol. 19, issue 5, s. 3122-3130. ISSN 1530-6984, eISSN 1530-6992, DOI: https://doi.org/10.1021/acs.nanolett.9b00544. This work, published in NANO LETTERS reveals the utilization of the graphene/metal oxides (G/MO) composite materials as the anode of sodium ion batteries (SIBs) due to the high theoretical capacity. However,... Read More

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  • An automated Peierls-Nabarro analyzer for dislocation core structure and slip resistence – Computer Physics Communications 240, 60-73 (2019)

    Zhang Shihao; Legut Dominik; Zhang Ruifeng. PNADIS: An automated Peierls-Nabarro analyzer for dislocation core structure and slip resistence. Computer Physics Communications. 2019, vol. 240, s. 60-73. ISSN 0010-4655, eISSN 1879-2944, DOI: http://doi.org/10.1016/j.cpc.2019.03.005. The article published in Comput. Phys. Commun. 2019 is devoted to PNADIS, an open-source user-interface MATLAB program.. This code calculates the dislocation core structure, Peierls stress, pressure field around dislocation core and solid solution strengthening of a crystal based on the Peierls-Nabarro model... Read More

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  • Bc, MSc, PhD topics

    Thesis topics Andrzej Kądzielawa Design of materials for thermonuclear reactor BSc: Melting in Tungsten alloys MSc: Stability and thermal properties of first-wall materials of thermonuclear reactors PhD: Design of novel materials for fusion reactors via the ab-initio techniques Design of new magnetic materials BSc: Modeling magnetism of ferromagnets MSc: Curie temperature of selected permanent magnet candidates Superconductivity in room temperature BSc Superconductivity in Niobium MSc Mechanism of superconductivity in Iron-based superconductors Dominik Legut Heat transfer... Read More

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  • First-principles design of strong solids: Approaches and applications – Physics Reports-Review Section of Physics Letters 826, 1-49 (2019)

    Zhang Ruifeng; Zhang Shihao; Guo Yuanyuan; Fu Zhongheng; Legut Dominit; Germann Timothy Clark; Vepřek Stanislav. First-principles design of strong solids: Approaches and applications. Physics Reports-Review Section of Physics Letters. 2019, vol. 826, s. 1-49. ISSN 0370-1573, eISSN 1873-6270, DOI: https://doi.org/10.1016/j.physrep.2019.09.004. The Review published in Phys. Reports 2019 is devoted to the design rules of superhard solids. It is based on over a decade of our works to find intrinsic and extrinsic parameters to design superhard... Read More

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  • Theoretical investigation of lithium ions’ nucleation performance on metal-doped Cu surfaces – Journal of Energy Chemistry 39, 160-169 (2019)

    Fan Yanchen; Wang Tianshuai; Legut Dominik; Zhang Qianfan. Theoretical investigation of lithium ions' nucleation performance on metal-doped Cu surfaces. Journal of Energy Chemistry. 2019, vol. 39, s. 160-169. ISSN 2095-4956, DOI: https://doi.org/10.1016/j.jechem.2019.01.021. In this article published in J. Energy Chem., 39, 160–169 (2019), first-principles theoretical calculations are carried out to investigate the Li+ ions nucleation performance on metal-doped Cu surfaces (MDCSs) and the key descriptors that determines the properties of various MDCSs are systematically summarized.... Read More

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  • Synergetic effects of solute and strain in biocompatible Zn-based and Mg-based alloys – Acta Materialia 181, 423-238 (2019)

    Guo Yuanyuan; Zhang Shihao; Beyerlein Irene J.; Legut Dominik; Shang Shun-Li; Liu Zhe; Zhang Ruifeng. Synergetic effects of solute and strain in biocompatible Zn-based and Mg-based alloys. Acta Materialia. 2019, vol. 181, s. 423-438. ISSN 1359-6454, eISSN 1873-2453, DOI: https://doi.org/10.1016/j.actamat.2019.09.059. The article published in Acta Mater. 2019 is devoted to the synergetic effects of solute and strain in biocompatible Zn-based and Mg-based alloys. Zn-based and Mg-based alloys have been considered highly promising biodegradable materials for... Read More

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  • Atomistic insight into the dislocation nucleation at crystalline/crystalline and crystalline/amorphous interfaces without full symmetry – Acta Materialia 162, 255-267 (2019)

    Xiao Yuanyuan; Kong Xiangfei; Yao B. N.; Legut Dominik; Germann Timothy; Zhang Ruifang. Atomistic insight into the dislocation nucleation at crystalline/crystalline and crystalline/amorphous interfaces without full symmetry. Acta Materialia. 2019, vol. 162, s. 255-267. ISSN 1359-6454, eISSN 1873-2453, DOI: http://doi.org/10.1016/j.actamat.2018.09.068. The Article published in Acta Materialia 2019, vol. 162, p. 255-267 is a comprehensive study of the current status of knowledge of the dislocation emission process from large lattice mismatched crystalline/crystalline interfaces and crystalline/amorphous interfaces... Read More

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