Size–Temperature Phase Diagram of Titanium Nanosolids
Size–Temperature Phase Diagram of Titanium Nanosolids
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DOI：
10.1021/jp208149d
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发表时间：
2012-01
影响因子：
3.7
通讯作者：
Shiyun Xiong;W. Qi;Bai-yun Huang;Mingpu Wang;Zhou Li;S. Liang
中科院分区：
文献类型：
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作者：
Shiyun Xiong;W. Qi;Bai-yun Huang;Mingpu Wang;Zhou Li;S. Liang
通过优化吉布斯自由能模型，计算了钛纳米固体（纳米颗粒、纳米线和纳米薄膜）的尺寸和温度依赖的吉布斯自由能，得到了钛纳米固体的尺寸-温度相图。结果表明，钛纳米固体的吉布斯自由能在小尺寸范围内表现出强烈的尺寸效应，并随尺寸和温度的减小而增大。钛纳米固体的尺寸依赖吉布斯自由能和结构转变温度可以用普适关系式精确表示，即，Pn = Pb（1 - K/D），其中Pb表示相应的体性质，K是材料常数。计算结果表明纳米颗粒、纳米线和纳米膜之间的变化比例满足3：2：1。值得注意的是，除了HCP到FCC和HCP到BCC的转变之外，我们预测了FCC和BCC结构之间在尺寸和温度范围内的未观察到的结构转变。
The size and temperature dependent Gibbs free energies of titanium nanosolids (nanoparticles, nanowires, and nanofilms) are calculated through the optimization of our previous Gibbs free energy model, and then the size–temperature phase diagrams of titanium nanosolids have been obtained. It is found that Gibbs free energy of titanium nanosolids reveals a strong size effect in small size ranges, and it increases with the decrease of size and temperature. The size dependent Gibbs free energy and structure transition temperature of titanium nanosolids can be expressed by the universal relationship accurately, i.e., Pn = Pb(1 – K/D), where Pb denotes the corresponding bulk properties, and K is the material constant. The calculated results indicating the variation ratio among nanoparticles, nanowires, and nanofilms satisfies 3:2:1. Significantly, besides the HCP to FCC and HCP to BCC transitions, we predict an unobserved structure transition between FCC and BCC structures in the size and temperature ranges bet...