论文标题
相共存和相图的有效计算：应用于二进制相位场晶体模型
Efficient calculation of phase coexistence and phase diagrams: application to a binary phase-field crystal model
论文作者
论文摘要
我们表明，可以采用良好的数值延续方法来有效计算热力学系统的相图。特别是，这涉及确定与一阶相变和三重点的延续相关的相共存线。为了说明该方法，我们将其应用于二元相位晶体模型，以使两种类型颗粒的混合物结晶。确定对一维域和二维域确定所得相图。在前一种情况下，它与从一模式近似获得的图进行了比较。讨论了各种观察到的液体和结晶相及其稳定和亚稳态的共存以及相图的温度依赖性。这包括临界点和三重点的（dis）外观。我们还将有限尺寸系统的分叉图与无限大小极限的相变热力学相关联。
We show that one can employ well-established numerical continuation methods to efficiently calculate the phase diagram for thermodynamic systems. In particular, this involves the determination of lines of phase coexistence related to first order phase transitions and the continuation of triple points. To illustrate the method we apply it to a binary Phase-Field-Crystal model for the crystallisation of a mixture of two types of particles. The resulting phase diagram is determined for one- and two-dimensional domains. In the former case it is compared to the diagram obtained from a one-mode approximation. The various observed liquid and crystalline phases and their stable and metastable coexistence are discussed as well as the temperature-dependence of the phase diagrams. This includes the (dis)appearance of critical points and triple points. We also relate bifurcation diagrams for finite-size systems to the thermodynamics of phase transitions in the infinite-size limit.
