Phase transitions in large atomic clusters. Computer modeling
DOI (Low Temperature Physics):
https://doi.org/10.1063/10.0042170Ключові слова:
cluster, melting temperature, Monte Carlo modeling, mesoscopic rangeАнотація
Розроблено модифікований метод Монте-Карло, який імітує фазові переходи в атомних кластерах. Вперше застосовано цей метод для отримання за допомогою комп’ютерного моделювання залежностей властивостей кластера аргону від розміру в мезоскопічному діапазоні розмірів від 2000 до 12000 атомів та в діапазоні температур 20–80 K. Для цих температур було розраховано термодинамічні функції та знайдено рівноважний фазовий стан. Два критерії, такі як температура плавлення та середня міжатомна відстань, відповідно показують, що теплові властивості кластера наближаються до властивостей макроскопічного тіла при розмірі кластера порядка 10000 атомів. Запропонований метод дозволяє уникнути експоненціального зростання необхідної кількості кроків метода Монте-Карло з розміром кластера, тим самим експоненціально зменшуючи необхідний час моделювання.
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