Atomic simulations for surface-initiated melting of Nb(111)

来源期刊：中国有色金属学报(英文版)2009年第1期

论文作者：阳喜元 吴丹

文章页码：210 - 214

Key words：melting; premelting; Nb(111) plane; modified analytic embedded-atom model(MAEAM); molecular dynamics(MD)

Abstract: A modified analytic embedded-atom model(MAEAM) was applied to investigate surface premelting and melting behaviors of Nb(111) plane by molecular dynamics(MD) simulations. First the relaxation of surface interface space at 300 K was studied. Then a number N of the disordered atoms per unit area was determined at the given temperatures to investigate the surface premelting and melting evolution. The obtained results indicated that the premelting phenomena occurred at about 1 100 K and a liquid-like layer emerged on (111) plane simultaneously. As temperature increased up to 2 200 K, the number N grew logarithmically for short-range metallic interactions. Upon 2 350 K surface melting generated originally and the number N increased exponentially with the incremental temperature.

基金信息：the Scientific Research Fund of Hunan Provincial Education Department
the Key Scientific Research Project of Hunan University of Arts and Science, China