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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Anisotropic kinetics of solid phase transition from first principles: alpha-omega phase transformation of Zr
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Anisotropic kinetics of solid phase transition from first principles: alpha-omega phase transformation of Zr

机译：固相转变的各向异性动力学从第一原理开始：Zr的α-ω相转变

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摘要

Structural inhomogeneity is ubiquitous in solid crystals and plays critical roles in phase nucleation and propagation. Here, we develop a heterogeneous solid-solid phase transition theory for predicting the prevailing heterophase junctions, the metastable states governing microstructure evolution in solids. Using this theory and first-principles pathway sampling simulation, we determine two types of heterophase junctions pertaining to metal alpha-omega phase transition at different pressures and predict the reversibility of transformation only at low pressures, i.e. below 7 GPa. The low-pressure transformation is dominated by displacive Martensitic mechanism, while the high-pressure one is controlled by the reconstructive mechanism. The mechanism of alpha-omega phase transition is thus highly pressure-sensitive, for which the traditional homogeneous model fails to explain the experimental observations. The results provide the first atomic-level evidence on the coexistence of two different solid phase transition mechanisms in one system.
机译：结构不均匀性在固体晶体中无处不在，并且在相核化和传播中起关键作用。在这里，我们开发了一种异质固-固相变理论，用于预测主要的异相结，亚稳态控制着固体的微观结构演变。使用该理论和第一性原理路径采样模拟，我们确定了在不同压力下与金属α-ω相变有关的两种异相结，并仅在低压（即低于7 GPa）下预测了可逆转变。低压转变主要由位移马氏体机制决定，而高压转变则由重构机制控制。因此，α-ω相变的机理是高度压力敏感的，传统的均相模型无法解释其实验结果。结果提供了关于一个系统中两种不同固相转变机制共存的第一个原子级证据。

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