Branko Matovic | University of Belgrade (original) (raw)
Papers by Branko Matovic
Advanced technologies, 2020
Studia Universitatis Babes-bolyai Chemia, Jun 30, 2022
Nanomaterials, May 8, 2022
Materials
Silicon borides represent very appealing industrial materials for research owing to their remarka... more Silicon borides represent very appealing industrial materials for research owing to their remarkable features, and, together with other boride and carbide-based materials, have very wide applications. Various Si–B phases have been investigated in the past, however a limited number of studies have been done on the pristine SiB6 compound. Structure prediction using a data mining ab initio approach has been performed in pure silicon hexaboride. Several novel structures, for which there are no previous experimental or theoretical data, have been discovered. Each of the structure candidates were locally optimized on the DFT level, employing the LDA-PZ and the GGA-PBE functional. Mechanical and elastic properties for each of the predicted and experimentally observed modifications have been investigated in great detail. In particular, the ductility/brittleness relationship, the character of the bonding, Young’s modulus E, bulk modulus B, and shear modulus K, including anisotropy, have been...
Plant Physiology and Biochemistry
Crystals
A number of studies have indicated that the implementation of Si in CrN can significantly improve... more A number of studies have indicated that the implementation of Si in CrN can significantly improve its performance as a protective coating. As has been shown, the Cr-Si-N coating is comprised of two phases, where nanocrystalline CrN is embedded in a Si3N4 amorphous matrix. However, these earlier experimental studies reported only Cr-Si-N in thin films. Here, we present the first investigation of possible bulk Cr-Si-N phases of composition Cr2SiN4. To identify the possible modifications, we performed global explorations of the energy landscape combined with data mining and the Primitive Cell approach for Atom Exchange (PCAE) method. After ab initio structural refinement, several promising low energy structure candidates were confirmed on both the GGA-PBE and the LDA-PZ levels of calculation. Global optimization yielded six energetically favorable structures and five modifications possible to be observed in extreme conditions. Data mining based searches produced nine candidates selecte...
Journal of the European Ceramic Society, 2021
Advanced Technologies, 2021
Due to the remarkable properties achieved under ambient conditions and with quite limited compone... more Due to the remarkable properties achieved under ambient conditions and with quite limited components, mollusk shells are very appealing natural bio-composites used as inspiration for new advanced materials. Calcium carbonate which is among the most widespread biominerals is used by mollusks as a building material that constitutes 95-99% of their shells. Within the investigation of calcium carbonate polymorphs present in the shells, diverse theoretical and experimental studies were performed, however, further research of these crystalline forms is required. There are very little researches on the energy landscapes of biogenic calcium carbonate which can provide us information about the free energies of already known as well as newly discovered plausible structures. To investigate the structural, mechanical, elastic, or vibrational properties and to predict new possible structures of biogenic calcium carbonate, different calculation methods could be employed. Some of these studies are...
Boletín de la Sociedad Española de Cerámica y Vidrio, 2021
Diamond and Related Materials, 2021
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2021
Recent studies of TiO2/TiS2 nanostructures with various morphologies have been reported, usually ... more Recent studies of TiO2/TiS2 nanostructures with various morphologies have been reported, usually showing improved properties with applications from electronics and catalysis to solar cells and medicine. However, there is a limited number of studies on the crystal structures of TiO2/TiS2 compounds with corresponding properties. In this research, relevant crystal structures of TiO1–x S x (x = 0, 0.25, 0.5, 0.75 and 1) solid solutions were investigated using an ab initio method. For each composition, crystal structures adopting anatase, rutile and CdI2 structure type were calculated on LDA-PZ and GGA-PBE levels of theory. Novel phase transitions and predicted structures are presented, and apart from several interesting metastable structures, a very interesting pressure-induced phase transition is found in the TiOS compound. Furthermore, electronic properties were studied through the dependence of semiconducting properties on dopant concentration. The first description of the electronic...
Journal of the European Ceramic Society, 2021
Abstract Additive-free boron carbide (B4C) – silicon carbide (SiC) ceramic composites with differ... more Abstract Additive-free boron carbide (B4C) – silicon carbide (SiC) ceramic composites with different B4C and β-SiC powders ratio were densified using the high-pressure “anvil-type with hollows” apparatus at 1500 °C under a pressure of 4 GPa for 60 seconds in air. The effect of starting powders ratio on the composites sintering behavior, relative density, microstructural development, and thermomechanical properties was studied. The sintered samples hardness was found to be in the range from 24 to 31 GPa. The thermal conductivity measurements, conducted in the temperature range from room temperature to 1000 °C, showed that the thermal diffusivity of sintered samples was between 6 and 9.5 mm2/s whereas the thermal conductivity was in the range from 16 to 28 W/(m·K). The results of this study show that the high-pressure sintering can be a very effective low-temperature densification method for the obtainment of additive-free B4C - β-SiC ceramic composites.
Journal of Phase Equilibria and Diffusion, 2020
Using a combination of global optimization and data mining, we identify feasible modifications of... more Using a combination of global optimization and data mining, we identify feasible modifications of an ionic Ce-O-N ceramic compound, with composition Ce2ON2, that should at least be metastable at T = 0 K. The energy landscape of Ce2ON2 has been explored for various pressures using empirical potentials followed by ab initio level optimizations, and a multitude of structure candidates has been analyzed. The structure of the energetically lowest modification among these candidates at standard pressure, α-Ce2ON2, is predicted to be similar to the AlCo2Pr2 structure type.
Natural Resources Research, 2019
Materials Chemistry and Physics, 2015
Ceramics International, 2017
![Research paper thumbnail of Corrigendum to ‘‘Effects of sintering on the structural, micro structural and magnetic properties of nanoparticle manganite Ca1−xGdxMnO3 (x=0.05, 0.1, 0.15, 0.2)’’ [Ceram. Int. (2015) 14964–14972]](https://attachments.academia-assets.com/120537870/thumbnails/1.jpg)
](Ceramics International, 2016
Wood Science and Technology, 2015
Journal of Alloys and Compounds, 2014
Abstract Amorphous powders of iron doped 3:2 mullite (3Al 2 O 3 ⋅2SiO 2 ) were prepared by sol–ge... more Abstract Amorphous powders of iron doped 3:2 mullite (3Al 2 O 3 ⋅2SiO 2 ) were prepared by sol–gel combustion process using ethanol-water solutions of Al(III) nitrate, Fe(III) nitrate, TEOS and urea. Compositions up to 15 wt% of Fe 2 O 3 were investigated. After combustion and heat treatment at 800 °C for 4 h, XRD analysis confirmed that the powders were amorphous. This is in agreement with the thermodynamic predictions that direct formation of mullite has not occurred during the aluminum nitrate – urea combustion reaction. XRD patterns of uniaxially pressed and sintered pellets at 1550 °C for 4 h revealed the crystal structure of orthorhombic mullite. The lattice parameters and unit cell volume increases as the mullite solid solutions were enriched by iron. The TGA/DSC analysis showed the reducing of crystallization temperature of iron doped mullites with increasing of iron content in reaction mixtures. The mullitization reaction is two-step process including formation of transient spinel phase below 1000 °C and mullite crystallization at temperatures about 1200 °C. The SEM micrographs of the sintered samples reveal elongated mullite grains with grain length up to 40 μm. Increasing of the iron content in the reaction mixture enhances the grain size and the grains become elongated and better packed increasing the density of sintered samples.
Advanced technologies, 2020
Studia Universitatis Babes-bolyai Chemia, Jun 30, 2022
Nanomaterials, May 8, 2022
Materials
Silicon borides represent very appealing industrial materials for research owing to their remarka... more Silicon borides represent very appealing industrial materials for research owing to their remarkable features, and, together with other boride and carbide-based materials, have very wide applications. Various Si–B phases have been investigated in the past, however a limited number of studies have been done on the pristine SiB6 compound. Structure prediction using a data mining ab initio approach has been performed in pure silicon hexaboride. Several novel structures, for which there are no previous experimental or theoretical data, have been discovered. Each of the structure candidates were locally optimized on the DFT level, employing the LDA-PZ and the GGA-PBE functional. Mechanical and elastic properties for each of the predicted and experimentally observed modifications have been investigated in great detail. In particular, the ductility/brittleness relationship, the character of the bonding, Young’s modulus E, bulk modulus B, and shear modulus K, including anisotropy, have been...
Plant Physiology and Biochemistry
Crystals
A number of studies have indicated that the implementation of Si in CrN can significantly improve... more A number of studies have indicated that the implementation of Si in CrN can significantly improve its performance as a protective coating. As has been shown, the Cr-Si-N coating is comprised of two phases, where nanocrystalline CrN is embedded in a Si3N4 amorphous matrix. However, these earlier experimental studies reported only Cr-Si-N in thin films. Here, we present the first investigation of possible bulk Cr-Si-N phases of composition Cr2SiN4. To identify the possible modifications, we performed global explorations of the energy landscape combined with data mining and the Primitive Cell approach for Atom Exchange (PCAE) method. After ab initio structural refinement, several promising low energy structure candidates were confirmed on both the GGA-PBE and the LDA-PZ levels of calculation. Global optimization yielded six energetically favorable structures and five modifications possible to be observed in extreme conditions. Data mining based searches produced nine candidates selecte...
Journal of the European Ceramic Society, 2021
Advanced Technologies, 2021
Due to the remarkable properties achieved under ambient conditions and with quite limited compone... more Due to the remarkable properties achieved under ambient conditions and with quite limited components, mollusk shells are very appealing natural bio-composites used as inspiration for new advanced materials. Calcium carbonate which is among the most widespread biominerals is used by mollusks as a building material that constitutes 95-99% of their shells. Within the investigation of calcium carbonate polymorphs present in the shells, diverse theoretical and experimental studies were performed, however, further research of these crystalline forms is required. There are very little researches on the energy landscapes of biogenic calcium carbonate which can provide us information about the free energies of already known as well as newly discovered plausible structures. To investigate the structural, mechanical, elastic, or vibrational properties and to predict new possible structures of biogenic calcium carbonate, different calculation methods could be employed. Some of these studies are...
Boletín de la Sociedad Española de Cerámica y Vidrio, 2021
Diamond and Related Materials, 2021
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2021
Recent studies of TiO2/TiS2 nanostructures with various morphologies have been reported, usually ... more Recent studies of TiO2/TiS2 nanostructures with various morphologies have been reported, usually showing improved properties with applications from electronics and catalysis to solar cells and medicine. However, there is a limited number of studies on the crystal structures of TiO2/TiS2 compounds with corresponding properties. In this research, relevant crystal structures of TiO1–x S x (x = 0, 0.25, 0.5, 0.75 and 1) solid solutions were investigated using an ab initio method. For each composition, crystal structures adopting anatase, rutile and CdI2 structure type were calculated on LDA-PZ and GGA-PBE levels of theory. Novel phase transitions and predicted structures are presented, and apart from several interesting metastable structures, a very interesting pressure-induced phase transition is found in the TiOS compound. Furthermore, electronic properties were studied through the dependence of semiconducting properties on dopant concentration. The first description of the electronic...
Journal of the European Ceramic Society, 2021
Abstract Additive-free boron carbide (B4C) – silicon carbide (SiC) ceramic composites with differ... more Abstract Additive-free boron carbide (B4C) – silicon carbide (SiC) ceramic composites with different B4C and β-SiC powders ratio were densified using the high-pressure “anvil-type with hollows” apparatus at 1500 °C under a pressure of 4 GPa for 60 seconds in air. The effect of starting powders ratio on the composites sintering behavior, relative density, microstructural development, and thermomechanical properties was studied. The sintered samples hardness was found to be in the range from 24 to 31 GPa. The thermal conductivity measurements, conducted in the temperature range from room temperature to 1000 °C, showed that the thermal diffusivity of sintered samples was between 6 and 9.5 mm2/s whereas the thermal conductivity was in the range from 16 to 28 W/(m·K). The results of this study show that the high-pressure sintering can be a very effective low-temperature densification method for the obtainment of additive-free B4C - β-SiC ceramic composites.
Journal of Phase Equilibria and Diffusion, 2020
Using a combination of global optimization and data mining, we identify feasible modifications of... more Using a combination of global optimization and data mining, we identify feasible modifications of an ionic Ce-O-N ceramic compound, with composition Ce2ON2, that should at least be metastable at T = 0 K. The energy landscape of Ce2ON2 has been explored for various pressures using empirical potentials followed by ab initio level optimizations, and a multitude of structure candidates has been analyzed. The structure of the energetically lowest modification among these candidates at standard pressure, α-Ce2ON2, is predicted to be similar to the AlCo2Pr2 structure type.
Natural Resources Research, 2019
Materials Chemistry and Physics, 2015
Ceramics International, 2017
Ceramics International, 2016
Wood Science and Technology, 2015
Journal of Alloys and Compounds, 2014
Abstract Amorphous powders of iron doped 3:2 mullite (3Al 2 O 3 ⋅2SiO 2 ) were prepared by sol–ge... more Abstract Amorphous powders of iron doped 3:2 mullite (3Al 2 O 3 ⋅2SiO 2 ) were prepared by sol–gel combustion process using ethanol-water solutions of Al(III) nitrate, Fe(III) nitrate, TEOS and urea. Compositions up to 15 wt% of Fe 2 O 3 were investigated. After combustion and heat treatment at 800 °C for 4 h, XRD analysis confirmed that the powders were amorphous. This is in agreement with the thermodynamic predictions that direct formation of mullite has not occurred during the aluminum nitrate – urea combustion reaction. XRD patterns of uniaxially pressed and sintered pellets at 1550 °C for 4 h revealed the crystal structure of orthorhombic mullite. The lattice parameters and unit cell volume increases as the mullite solid solutions were enriched by iron. The TGA/DSC analysis showed the reducing of crystallization temperature of iron doped mullites with increasing of iron content in reaction mixtures. The mullitization reaction is two-step process including formation of transient spinel phase below 1000 °C and mullite crystallization at temperatures about 1200 °C. The SEM micrographs of the sintered samples reveal elongated mullite grains with grain length up to 40 μm. Increasing of the iron content in the reaction mixture enhances the grain size and the grains become elongated and better packed increasing the density of sintered samples.