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Fully Consistent Finite-Strain Landau Theory for High-Pressure Phase Transitions

机译:高压相变的完全一致有限应变朗道理论

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Landau theory (LT) is an indispensable cornerstone in the thermodynamic description of phase transitions. As with structural transitions, most applications require one to consistently take into account the role of strain. If temperature drives the transition, the relevant strains are, as a rule, small enough to be treated as infinitesimal, and therefore one can get away with linearized elasticity theory. However, for transitions driven by high pressure, strains may become so large that it is absolutely mandatory to treat them as finite and deal with the nonlinear nature of the accompanying elastic energy. In this paper, we explain how to set up and apply what is, in fact, the only possible consistent Landau theory of high-pressure phase transitions that systematically allows us to take these geometrical and physical nonlinearities into account. We also show how to incorporate available information on the pressure dependence of elastic constants taken from experiment or simulation. We apply our new theory to the example of the high-pressure cubic-tetragonal phase transition in strontium titanate, a model perovskite that has played a central role in the development of the theory of structural phase transitions. Armed with pressure-dependent elastic constants calculated by density-functional theory, we give an accurate description of recent high-precision experimental data and predict a number of elastic transition anomalies accessible to experiments.
机译:兰道理论(LT)是相变热力学描述中必不可少的基石。与结构过渡一样,大多数应用程序需要始终考虑应变的作用。如果温度驱动转变,则通常应使相关应变小到可以视为无穷小,因此可以摆脱线性弹性理论的束缚。但是,对于由高压驱动的过渡,应变可能会变得很大,以至于必须将应变视为有限并处理伴随的弹性能量的非线性特性是绝对必要的。在本文中,我们解释了如何建立和应用实际上是唯一可行的一致的Landau高压相变理论,该理论系统地使我们能够考虑这些几何和物理非线性。我们还展示了如何结合从实验或仿真中获得的有关弹性常数对压力的依赖性的信息。我们将我们的新理论应用于钛酸锶中高压立方-四方相变的例子,钛酸锶是一种钙钛矿模型,在结构相变理论的发展中起着核心作用。借助通过密度泛函理论计算的压力相关的弹性常数,我们可以准确描述最新的高精度实验数据,并预测可用于实验的许多弹性过渡异常。

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