Modified Quasichemical Model for Manifold Short-range Orders in Binary Solutions： Unity of Opposites for the Ordered Pairs

doi:10.7503/cjcu20220391

Chem. J. Chinese Universities ›› 2022, Vol. 43 ›› Issue (11): 20220391.doi: 10.7503/cjcu20220391

• Physical Chemistry • Previous Articles Next Articles

Modified Quasichemical Model for Manifold Short-range Orders in Binary Solutions： Unity of Opposites for the Ordered Pairs

WANG Kun¹(), ZOU Xingli¹, CAO Zhanmin², LI Chonghe¹, LU Xionggang¹

^1.School of Materials Science and Engineering，Shanghai University，Shanghai 200444，China
^2.School of Metallurgical and Ecological Engineering，University of Science & Technology Beijing，Beijing 100083，China

Received:2022-06-02 Online:2022-11-10 Published:2022-08-12
Contact: WANG Kun E-mail:wangkun0808@shu.edu.cn
Supported by:
the Program for Professor of Special Appointment(Eastern Scholar) at Shanghai Institutions of Higher Learning, China(TP2020034);the National Natural Science Foundation of China(52022054)

Abstract

Abstract:

Within the framework of the quasichemical model， assuming all ordered pairs of atoms to be distingui-shable， a modified quasichemical model for twofold short-range orders（SROs） was firstly constructed， and then several theoretical limits that the model can reach were discussed. These discussions were summarized and enhanced to establish the theory of unity of opposites for ordered pairs. Based on this theory， the modified quasichemical model for twofold SROs were further generalized， which leads to the successful development of the modified quasichemical model for manifold SROs. The model can efficiently describe the thermodynamic behavior of binary melts containing manifold short-range ordering configurations. The Bi-K melt with at least two observed SROs were selected to test the rationality and reliability of the model. The results show that， apart from the coordination numbers， only four model parameters are needed to reasonably reproduce all the thermochemical data of the binary melt.

Key words: Solution thermodynamics, Quasichemical solution model, Manifold short-range order, Ordered atomic pair, Unity of opposites

CLC Number:

O645

TrendMD:

WANG Kun, ZOU Xingli, CAO Zhanmin, LI Chonghe, LU Xionggang. Modified Quasichemical Model for Manifold Short-range Orders in Binary Solutions： Unity of Opposites for the Ordered Pairs[J]. Chem. J. Chinese Universities, 2022, 43(11): 20220391.

Figures/Tables 9

Table 1 Coordination numbers and model parameters for the Bi-K liquid*

SRO No.	Coordination number		Model parameter
1	$Z B i B i B i = 2$	$Z B i K B i 1 = 1.5$	$? g B i K 1 = - 229000 + 100.0 T$
		$Z B i K K 1 = 0.5$
2	$Z K K K = 2$	$Z B i K B i 2 = 4$	$? g B i K 2 = - 40000 - 9.2 T$
		$Z B i K K 2 = 4$

Table 1 Coordination numbers and model parameters for the Bi-K liquid*

SRO No.	Coordination number		Model parameter
1	$Z B i B i B i = 2$	$Z B i K B i 1 = 1.5$	$? g B i K 1 = - 229000 + 100.0 T$
		$Z B i K K 1 = 0.5$
2	$Z K K K = 2$	$Z B i K B i 2 = 4$	$? g B i K 2 = - 40000 - 9.2 T$
		$Z B i K K 2 = 4$

References 21

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Modified Quasichemical Model for Manifold Short-range Orders in Binary Solutions： Unity of Opposites for the Ordered Pairs

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