We show that an accurate description of the interplay between the anharmonic ionic interaction and the zero-point fluctuation of ions in crystalline aluminum (Al) can be achieved using the path-integral molecular dynamics (PIMD) method in conjunction with improved empirical modified embedded-atom method (MEAM) potentials. Our results show that the zero-point fluctuation of ions is noticeable at a temperature between 200 K and 250 K, roughly half of the Al Debye temperature of 428 K, with a selective influence on mechanical properties. The effect provides appreciable corrections to the lattice constant a, bulk modulus B, and elastic constant C11 at low temperature, but without much influence on elastic constants C12 and C44. With a revised MEAM potential which takes into consideration the influence of zero-point fluctuations, the PIMD method has a much improved accuracy in a, B, and the C’s up to 700 K, when compared with precision experimental measurements. The largest errors of a and B can even be reduced by about an order in percentage below 300 K.
06月05日
2023
06月09日
2023
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2025年05月12日 中国 西安市
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