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Microcanonical determination of the interface tension of flat and curved interfaces from Monte Carlo simulations

机译:通过蒙特卡洛模拟法对平坦和弯曲界面的界面张力进行微规范确定

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摘要

The investigation of phase coexistence in systems with multi-component order parameters in finite systems is discussed and, as a generic example, Monte Carlo simulations of the two-dimensional q-state Potts model (q=30) on L×L square lattices (40L100) are presented. It is shown that the microcanonical ensemble is well suited both to find the precise location of the first-order phase transition and to obtain an accurate estimate for the interfacial free energy between coexisting ordered and disordered phases. For this purpose, a microcanonical version of the heat bath algorithm is implemented. The finite size behaviour of the loop in the curve describing the inverse temperature versus energy density is discussed, emphasizing that the extrema do not have the meaning of van der Waals-like spinodal points separating metastable from unstable states, but rather describe the onset of heterophase states: droplet/bubble evaporation/condensation transitions. Thus all parts of these loops, including the parts that correspond to a negative specific heat, describe phase coexistence in full thermal equilibrium. However, the estimates for the curvature-dependent interface tension of the droplets and bubbles suffer from unexpected and unexplained large finite size effects which need further study.
机译:讨论了有限系统中具有多分量阶数参数的系统中相共存的研究,并作为一个通用示例,对L×L方格上的二维q状态Potts模型(q = 30)进行了蒙特卡罗模拟( 40L100)。结果表明,微规范集合非常适合于找到一阶相变的精确位置并获得对共存有序相和无序相之间界面自由能的准确估计。为此,实现了热浴算法的微规范版本。讨论了描述逆温度对能量密度的曲线中环路的有限尺寸行为,强调了极值不具有将亚稳态与不稳定状态分开的范德华式旋节点的含义,而是描述了异相的开始状态:液滴/气泡蒸发/冷凝转变。因此,这些回路的所有部分,包括与负比热相对应的部分,都描述了在完全热平衡下的相位共存。然而,对液滴和气泡的曲率相关的界面张力的估计受到意想不到且无法解释的大尺寸影响,这需要进一步研究。

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