在应用界面膨胀模型和普适状态研究纳米晶界面热力学特性的基础上,发展了纳米晶整体材料热力学函数的计算模型,给出了以纳米晶界面上的原子分数作为权重的纳米晶体单相材料的焓、熵、自由能随界面过剩体积、温度以及晶粒尺寸发生变化的明确表达式.由此可以定量预测纳米晶材料发生相变的特征温度和临界尺寸.并以Co纳米晶为计算实例,对其相变参量进行了预测,计算结果全面证实了已有文献报道中的实验结果.由此,可以预测晶粒尺寸降低到几十纳米以下时,材料高温相的热稳定性将会增强.
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