2020/05/13 by Tran Dinh Cuong, Cuong, Tran Dinh, Anh D. Phan +1
Earth and Planetary Sciences · Engineering · #FOS: Physical sciences #High-pressure geophysics and materials #Intermetallics and Advanced Alloy Properties #Materials Science (cond-mat.mtrl-sci) #nanoparticles nucleation surface interactions
paper · pdf · doi:10.48550/arxiv.2005.06697
openalex publication_date 2020/05/13 · openalex created_date 2022/07/26 · openalex updated_date 2026/07/28
Melting behaviors of defective crystals under extreme conditions are\ntheoretically investigated using the statistical moment method. In our\ntheoretical model, heating processes cause missing atoms or vacancies in\ncrystal structures via dislocating them from their equilibrium positions. The\ncoordination number of some atoms is assumed to be removed by one unit and the\ndefect depends on temperature and external pressure. We formulate analytical\nexpressions to directly connect the equilibrium vacancy concentration, the\nelastic modulus, and the melting temperature. Numerical calculations are\ncarried out for six transition metals including Cu, Ag, Au, Mo, Ta, and W up to\n400 GPa. The obtained results show that vacancies strongly drive the melting\ntransition. Ignoring the vacancy formation leads to incorrect predictions of\nthe melting point. The good agreement between our numerical data and prior\nexperimental works validates the accuracy of our approach.\n