摘要
采用广义非定域模型赝势确定的原子间相互作用的有效偶势及等温-等压系综下的分子动力学模拟技术,研究了深过冷液态Mg-Ca合金的微观动力学行为。考察了原子体系密度自相关函数随时间、波矢及温度的变化特点。结果表明,随着温度的降低,自关联函数的关联范围增长,在深过冷区体系表现出一定程度的结构慢化现象。此外还发现,模式耦合的理论结果,在本文所涉及的过冷区范围内适用于液态Mg-Ca合金。
Based on pair potential of atoms determined by general nonlocal model pseudopotential and molecular dynamics simulation techniques of NPT ensemble, we investigated micrody-namical behaviors of supercooled liquid Mg-Ca alloy, examined characteristics of atomic autocorrelation functions of density with time、 wavevector and temperature. Results show that, with deseasing temperature, correlation length of autocorrelation function increases. In the supercooling range, the system exhibits structure slowing down phenomenon to some extent. In addition, results of model coupling theory, within the supercooling range in the present paper, are applicalle to liquid Mg-Ca alloy.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
1993年第9期1491-1498,共8页
Acta Physica Sinica
基金
中国科学院金属研究所快速凝固非平衡合金开放研究实验室资助的课题
