Properties of MoSi2/XSi2 (X = Nb, Ta, Ti) nanocomposites from quantum-mechanical perspective
Identifikátory výsledku
Kód výsledku v IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F22%3A00128851" target="_blank" >RIV/00216224:14310/22:00128851 - isvavai.cz</a>
Výsledek na webu
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DOI - Digital Object Identifier
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Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
Properties of MoSi2/XSi2 (X = Nb, Ta, Ti) nanocomposites from quantum-mechanical perspective
Popis výsledku v původním jazyce
An ab initio analysis of MoSi2-XSi2 (X = Nb, Ta, Ti) disilicide nanocomposites was performed, where the most stable configurations of non-diffusive phase boundaries were determined as follows: MoSi2(AC)/TiSi2(DACB), MoSi2(AD)/TiSi2(CADB), MoSi2(AC)/Nb(Ta)Si2(BAC), MoSi2(AB)/ Nb(Ta)Si2(CAB) and MoSi2(AB)/Nb(Ta)Si2(ABC), where A, B, C and D denote the configurations of most densely occupied crystal planes. In the case of MoSi2(AC)/TiSi2(DACB), MoSi2(AC)/TiSi2(BDAC) and MoSi2(AC)/Nb(Ta)Si2(BAC) interfaces, the influence of defects on structure properties was studied. It was found that all structures containing the defects are stable with respect to the standard element reference states despite their destabilisation effect. This was not always true when pure disilicides were used as reference states. Furthermore, the most preferred positions of vacancies, divacancies, Al and Si impurities and vacancy-impurity couples were determined together with their formation energies. However, it was necessary to be careful during the studies of vacancies as some of them may undergo recombination with interstitial impurities, as it happened in the systems with Si impurities. The destabilisation effect of vacancies can be reduced by the presence of impurities, which leads to the conclusion that the impurities can facilitate the formation of vacancies. The diffusion (exchange of Mo-X atoms across the phase boundary) caused the stabilisation of studied structures by creating a diffusive interface in some cases. The ab initio calculations were performed using the VASP code (Vienna Ab initio Simulation Package), employing the Density Functional Theory with Projector Augmented Wave method. The exchange-correlation energy was evaluated within the Local Density Approximation with the Ceperley-Alder functional.
Název v anglickém jazyce
Properties of MoSi2/XSi2 (X = Nb, Ta, Ti) nanocomposites from quantum-mechanical perspective
Popis výsledku anglicky
An ab initio analysis of MoSi2-XSi2 (X = Nb, Ta, Ti) disilicide nanocomposites was performed, where the most stable configurations of non-diffusive phase boundaries were determined as follows: MoSi2(AC)/TiSi2(DACB), MoSi2(AD)/TiSi2(CADB), MoSi2(AC)/Nb(Ta)Si2(BAC), MoSi2(AB)/ Nb(Ta)Si2(CAB) and MoSi2(AB)/Nb(Ta)Si2(ABC), where A, B, C and D denote the configurations of most densely occupied crystal planes. In the case of MoSi2(AC)/TiSi2(DACB), MoSi2(AC)/TiSi2(BDAC) and MoSi2(AC)/Nb(Ta)Si2(BAC) interfaces, the influence of defects on structure properties was studied. It was found that all structures containing the defects are stable with respect to the standard element reference states despite their destabilisation effect. This was not always true when pure disilicides were used as reference states. Furthermore, the most preferred positions of vacancies, divacancies, Al and Si impurities and vacancy-impurity couples were determined together with their formation energies. However, it was necessary to be careful during the studies of vacancies as some of them may undergo recombination with interstitial impurities, as it happened in the systems with Si impurities. The destabilisation effect of vacancies can be reduced by the presence of impurities, which leads to the conclusion that the impurities can facilitate the formation of vacancies. The diffusion (exchange of Mo-X atoms across the phase boundary) caused the stabilisation of studied structures by creating a diffusive interface in some cases. The ab initio calculations were performed using the VASP code (Vienna Ab initio Simulation Package), employing the Density Functional Theory with Projector Augmented Wave method. The exchange-correlation energy was evaluated within the Local Density Approximation with the Ceperley-Alder functional.
Klasifikace
Druh
O - Ostatní výsledky
CEP obor
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OECD FORD obor
10403 - Physical chemistry
Návaznosti výsledku
Projekt
<a href="/cs/project/LM2018140" target="_blank" >LM2018140: e-Infrastruktura CZ</a><br>
Návaznosti
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Ostatní
Rok uplatnění
2022
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů