采用計算相圖構建的Ge-Pd體系熱力學模型
發(fā)布時間：2018-07-29 13:08
【摘要】：針對Ge-Pd體系實驗測定的相圖難以外推到多元體系的問題,提出采用計算相圖(Calphad)技術構建Ge-Pd體系的熱力學模型。Ge-Pd體系中不同類別的相采用不同的熱力學模型描述,其中純組元Ge對Pd幾乎不存在固溶度,可直接采用歐洲熱力學研究組發(fā)布的熱力學模型;液相和端際固溶體(Pd)采用溶體模型描述;化學計量比化合物GePd、GePd_2和Ge_8Pd_(21)采用線性化合物模型描述;非化學計量比化合物Ge_9Pd_(25)、GePd_3、α-GePd_5和β-GePd_5采用亞點陣模型描述其成分區(qū)間。對于各相的熱力學模型參數(shù),利用已有的液相混合焓、液相混合熵、不變反應的溫度和成分等實驗數(shù)據(jù)進行優(yōu)化,獲得了Ge-Pd體系中一套自洽的熱力學模型。采用該熱力學模型的計算結果與大部分實驗數(shù)據(jù)相吻合,可外推至多元體系,從而可為Ge基多元體系的熱力學數(shù)據(jù)庫構建、材料成分設計和制備工藝優(yōu)化提供依據(jù)。
[Abstract]:In view of the difficulty of extrapolating the phase diagrams measured in the Ge-Pd system to the multicomponent system, a thermodynamic model of the Ge-Pd system using the computational phase diagram (Calphad) technique is proposed. Different thermodynamic models are used to describe the different types of phases in the Ge-Pd system. The pure component GE has almost no solid solubility to PD and can be directly used as the thermodynamic model published by the European study Group of Thermodynamics, and the liquid phase and interterminal solid solution (Pd) is described by the solution model. The stoichiometric compounds GePd2 and Ge8Pd21 are described by linear compound models, and the non-stoichiometric compounds Ge9Pd25 / GePd3, 偽 -GePdStack5 and 尾 -GePdst5 are described by sublattice models. For the thermodynamic model parameters of each phase, a set of self-consistent thermodynamic model in Ge-Pd system was obtained by using the existing experimental data of liquid phase mixing enthalpy, liquid phase mixing entropy, temperature and composition of invariant reaction. The calculated results of the thermodynamic model are consistent with most of the experimental data and can be extrapolated to the multicomponent system, thus providing a basis for the thermodynamic database construction, material composition design and preparation process optimization of the GE based multicomponent system.
【作者單位】： 長安大學材料科學與工程學院;北京百慕航材高科技股份有限公司;
【基金】：國家自然科學基金資助項目(51401032,51401033) 中央高�；究蒲袠I(yè)務費專項資金資助項目(0009-2014G1311089,310831163401)
【分類號】：O642.4
本文編號：2152770
[Abstract]:In view of the difficulty of extrapolating the phase diagrams measured in the Ge-Pd system to the multicomponent system, a thermodynamic model of the Ge-Pd system using the computational phase diagram (Calphad) technique is proposed. Different thermodynamic models are used to describe the different types of phases in the Ge-Pd system. The pure component GE has almost no solid solubility to PD and can be directly used as the thermodynamic model published by the European study Group of Thermodynamics, and the liquid phase and interterminal solid solution (Pd) is described by the solution model. The stoichiometric compounds GePd2 and Ge8Pd21 are described by linear compound models, and the non-stoichiometric compounds Ge9Pd25 / GePd3, 偽 -GePdStack5 and 尾 -GePdst5 are described by sublattice models. For the thermodynamic model parameters of each phase, a set of self-consistent thermodynamic model in Ge-Pd system was obtained by using the existing experimental data of liquid phase mixing enthalpy, liquid phase mixing entropy, temperature and composition of invariant reaction. The calculated results of the thermodynamic model are consistent with most of the experimental data and can be extrapolated to the multicomponent system, thus providing a basis for the thermodynamic database construction, material composition design and preparation process optimization of the GE based multicomponent system.
【作者單位】： 長安大學材料科學與工程學院;北京百慕航材高科技股份有限公司;
【基金】：國家自然科學基金資助項目(51401032,51401033) 中央高�；究蒲袠I(yè)務費專項資金資助項目(0009-2014G1311089,310831163401)
【分類號】：O642.4
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