物理化学学报 >> 2003, Vol. 19 >> Issue (12): 1163-1166.doi: 10.3866/PKU.WHXB20031215

研究简报 上一篇    下一篇

原子尺寸差异与非晶形成能力

秦绪波;张妍宁;鲁剑林   

  1. 山东大学材料液态结构及其遗传性教育部重点实验室,济南 250061; 济南铁路局工程机械厂,济南 250001
  • 收稿日期:2003-05-30 修回日期:2003-08-04 发布日期:2003-12-15
  • 通讯作者: 张妍宁 E-mail:Zhangyanning_421@163.com

The Ability of Glass Formation Dominated by the Mismatch in Atomic Size

Qin Xu-Bo;Zhang Yan-Ning;Lu Jian-Lin   

  1. The Key Laboratory of Liquid Structure and Heredity of Materials, Ministry of Education, Shandong University, Jinan 250061; Machine Shop of Jinan Railway Bureau, Jinan 250001
  • Received:2003-05-30 Revised:2003-08-04 Published:2003-12-15

摘要: 采用分子动力学模拟技术,研究了纯Au及AuCu合金的熔化、非晶化和晶化过程.模拟结果表明,在冷却速率为5×1011 K•s-1至4×1012 K•s-1的范围内,液态Au总是形成晶体,且冷速越快,结晶温度越低;而AuCu合金则形成非晶,且冷速越快,非晶转变温度越高.验证了原子尺寸的不匹配有利于非晶形成这一规律.

关键词: 分子动力学模拟, 非晶和晶体, 原子尺寸不匹配

Abstract: The structure and thermodynamics of liquid Au and AuCu alloys have been simulated using molecular dynamics method based upon the EAM interatomic potential to reveal the influence of the mismatch in atomic size on the glass-forming ability. Under the cooling rate in the range of 4×1012 K•s-1 to 5×1011 K•s-1, the system undergoes the liquid, super-cooled liquid and solid state processes. Liquid Au always forms the crystal, the higher the cooling rate, the lower the crystallization temperature; while AuCu alloy forms a glass, the higher the cooling rate, the higher the glass transition temperature. The mismatch in atomic size is favorable to the formation of glass.

Key words: Molecular dynamics simulation, Crystal and glass, Mismatch in atomic size