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首页> 外文期刊>Physica, B. Condensed Matter >Computation of infinite dilute activity coefficients of binary liquid alloys using complex formation model
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Computation of infinite dilute activity coefficients of binary liquid alloys using complex formation model

机译：用复数形成模型计算二元液态合金的无限稀释活度系数

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A new method for calculating Infinite Dilute Activity Coefficients (y(infinity)s) of binary liquid alloys has been developed. This method is basically computing y(infinity)s from experimental thermodynamic integral free energy of mixing data using Complex formation model. The new method was first used to theoretically compute the y(infinity)s of 10 binary alloys whose y(infinity)s have been determined by experiments. The significant agreement between the computed values and the available experimental values served as impetus for applying the new method to 22 selected binary liquid alloys whose y(infinity)s are either nonexistent or incomplete. In order to verify the reliability of the computed y(infinity)s of the 22 selected alloys, we recomputed the y(infinity)s using three other existing methods of computing or estimating y(infinity)s and then used the y(infinity)s obtained from each of the four methods (the new method inclusive) to compute thermodynamic activities of components of each of the binary systems. The computed activities were compared with available experimental activities. It is observed that the results from the method being proposed, in most of the selected alloys, showed better agreement with experimental activity data. Thus, the new method is an alternative and in certain instances, more reliable approach of computing y(infinity)s of binary liquid alloys. (C) 2016 Elsevier B.V. All rights reserved.
机译：开发了一种计算二元液态合金无限稀释活度系数（y（infinity）s）的新方法。该方法基本上是使用复杂形成模型从混合数据的实验热力学积分自由能计算y（无穷大）。该新方法首先用于理论上计算10种二元合金的y（无穷大），而这些二元合金的y（无穷大）已通过实验确定。计算值与可用实验值之间的显着一致性为将新方法应用于y（无穷大）不存在或不完整的22种选定的二元液态合金提供了动力。为了验证所选择的22种合金的y（无穷大）的可靠性，我们使用其他三种现有的计算或估计y（无穷大）的方法重新计算了y（无穷大），然后使用y（无穷大）从四种方法（包括新方法）中的每种方法获得的s，以计算每个二元系统的组件的热力学活动。将计算出的活动与可用的实验活动进行比较。可以观察到，在大多数选定的合金中，所提出的方法的结果显示出与实验活性数据更好的一致性。因此，该新方法是计算二元液态合金的y（无穷大）的一种替代方法，并且在某些情况下是更可靠的方法。 （C）2016 Elsevier B.V.保留所有权利。

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