于晓华,王远,詹肇麟,刘忠

• 1:昆明理工大学材料科学与工程学院
• 2:西南林业大学机械与交通学院

摘要(Abstract)：

为了研究空位形成能与键能相关效应,根据材料热力学理论,提出了一种利用化学键能,简便计算空位形成能的模型;采用原子径向密度方法,明确了空位形成前后,原子键收缩的程度。结果表明,空位形成的本质是原子的缺失与化学键的断裂,空位形成能与其化学键能之间,呈现出较为规则的线性关系,且其比例系数为3.8、原子键能前后收缩比为1.2~1.3。

关键词(KeyWords)： 空位形成能;键能;表面热力学;断键理论;相关性

Abstract:

Keywords:

基金项目(Foundation): 国家自然科学基金(51165016)

作者(Author): 于晓华,王远,詹肇麟,刘忠

DOI: 10.13289/j.issn.1009-6264.2014.s1.043

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