Anisotropic kinetics of solid phase transition from first principles: alpha-omega phase transformation of Zr

Physical Chemistry Chemical Physics : PCCP
Shu-Hui Guan, Zhi-Pan Liu

Abstract

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 α-ω 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 α-ω 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.

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Mar 1, 2012·The Journal of Chemical Physics·Daniel SheppardGraeme Henkelman
Jul 22, 2014·Physical Chemistry Chemical Physics : PCCP·Cheng ShangZhi-Pan Liu
Jun 16, 2015·Journal of the American Chemical Society·Shu-Hui GuanZhi-Pan Liu
Nov 18, 2015·Journal of Chemical Theory and Computation·Xiao-Jie Zhang, Zhi-Pan Liu
Jul 9, 2013·Journal of Chemical Theory and Computation·Xiao-Jie ZhangZhi-Pan Liu
Mar 12, 2013·Journal of Chemical Theory and Computation·Cheng Shang, Zhi-Pan Liu
Jul 10, 2012·Journal of Chemical Theory and Computation·Cheng Shang, Zhi-Pan Liu
Dec 10, 2013·Journal of Chemical Theory and Computation·Xiao-Jie ZhangZhi-Pan Liu

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Citations

Jan 28, 2017·Physical Chemistry Chemical Physics : PCCP·Xiao-Jie ZhangZhi-Pan Liu
Jun 28, 2016·Physical Chemistry Chemical Physics : PCCP·Sheng-Cai ZhuZhi-Pan Liu
Aug 11, 2017·Physical Chemistry Chemical Physics : PCCP·Cuiping WangXingjun Liu

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