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Molekulārās dinamikas metodes pielietošana Y2O3 un FeF3 rentgenabsorbcijas spektru interpretācijai

2015

Rentgenabsorbcijas spektroskopija ir viena no eksperimentālajām metodēm, kas spēj sniegt informāciju par parauga lokālo struktūru. No otras puses, informāciju par lokālo struktūru iespējams iegūt no molekulārās dinamikas simulācijām. Šajā darbā eksperimentālie rentgenabsrobcijas spektri tiek izmantoti, lai novērtētu FeF3 un Y2O3 klasiskās molekulārās dinamikas spēka lauka modeļu kvalitāti. Labākos spēka lauka modeļus iespējams izmantot eksperimentālo rentgenabsorbcijas spektru analīzē un interpretācijā.

Rentgenabsorbcijas spektra pēcmalas sīkstruktūra (EXAFS)rentgenabsorbcijas spektroskopijaFizikalokālā struktūramolekulārā dinamika

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PEPhysical Sciences and Engineering
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