论文标题
在建立高压吉布斯能量数据库中描述体积的模型上
On models to describe the volume in the context of establishing high-pressure Gibbs energy databases
论文作者
论文摘要
高压吉布斯能量方法有望建立多组分热力学数据库。但是，到目前为止，由于它们倾向于在温度和压力升高时导致热力学特性的非物理外推，因此通常被认为是未能成功的。除了这种症状之外，很少研究问题的根本原因。在这项工作中，可以确定这些缺点是由于（i）对外推方法的不一致的处理而引起的，并且（ii）对模型的了解不足以描述该体积，这是将Calphad数据库扩展到高压的关键。因为解决问题的第一步是将重点放在后来的问题上，因此研究了一些模型来描述基于格罗弗经验定律的数量，即Lu-Grover，Joubert-Lu-Grover，Jacobs-Grover，Jacobs-Grover和Anand-Saxena-Grover方法。此外，讨论了基于热压概念的原始描述，并讨论了基于温度和压力之间的等效性的新方案。对于这些模型中的每一个，从实际的角度来确定局限性和可能性。
High-pressure Gibbs energy approaches are promising for establishing multi-component thermodynamic databases. However, so far, they have often been considered unsuccessful, because of their tendency to lead to unphysical extrapolations of the thermodynamic properties at elevated temperatures and pressures. Beyond this symptom, the root causes of the problem are rarely investigated. In this work, it is identified that these shortcomings are caused by (i) an inconsistent treatment of the SGTE method of extrapolation, and (ii) an insufficient knowledge of the models to describe the volume that are the key to extend CALPHAD databases toward high pressures. Because the first step toward solving the problem is to focus on the later issue, several models to describe the volume that are built upon the Grover empirical law are investigated, namely, the Lu-Grover, Joubert-Lu-Grover, Jacobs-Grover, and the Anand-Saxena-Grover approaches. In addition, an original description built upon the concept of thermal pressure, and a new scheme based on the equivalence between temperature and pressure when computing the volume are discussed. For each of these models, limitations and possibilities are identified from a practical standpoint.
