{"title":"The composition dependences of thermodynamic, dynamic and structural properties of Al–Ni melts","authors":"Jiayin Li , Guoqing Zhao , Hao Li , Jingyu Qin","doi":"10.1016/j.calphad.2024.102661","DOIUrl":null,"url":null,"abstract":"<div><p>We performed <em>ab initio</em> molecular dynamic simulations to investigate the thermodynamic, dynamic, and structural properties of Al–Ni melts at 2033 K. The calculated enthalpies of mixing exhibit a strong compositional dependence, and the relationship between chemical short-range order and thermodynamic mixing quantities is effectively described by the modified regular solution model. Furthermore, the self-diffusion coefficients with a strong non-linear compositional dependence in Al-rich melts are closely related to the structural evolution of Al–Ni melts. Examination of local ordering evolutions reveals that the strong chemical affinity between dissimilar species in Al–Ni melts gives rise to the formation of a heterogeneous structure characterized by string-like or solute-solvent network medium-range order. Finally, the coupling of chemical short-range order and string-like medium-range order demonstrates a clear correlation between structural features and dynamic properties. These aspects provide deeper insight into the structure-dynamics relationship.</p></div>","PeriodicalId":9436,"journal":{"name":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","volume":"84 ","pages":"Article 102661"},"PeriodicalIF":1.9000,"publicationDate":"2024-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Calphad-computer Coupling of Phase Diagrams and Thermochemistry","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0364591624000038","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
We performed ab initio molecular dynamic simulations to investigate the thermodynamic, dynamic, and structural properties of Al–Ni melts at 2033 K. The calculated enthalpies of mixing exhibit a strong compositional dependence, and the relationship between chemical short-range order and thermodynamic mixing quantities is effectively described by the modified regular solution model. Furthermore, the self-diffusion coefficients with a strong non-linear compositional dependence in Al-rich melts are closely related to the structural evolution of Al–Ni melts. Examination of local ordering evolutions reveals that the strong chemical affinity between dissimilar species in Al–Ni melts gives rise to the formation of a heterogeneous structure characterized by string-like or solute-solvent network medium-range order. Finally, the coupling of chemical short-range order and string-like medium-range order demonstrates a clear correlation between structural features and dynamic properties. These aspects provide deeper insight into the structure-dynamics relationship.
期刊介绍:
The design of industrial processes requires reliable thermodynamic data. CALPHAD (Computer Coupling of Phase Diagrams and Thermochemistry) aims to promote computational thermodynamics through development of models to represent thermodynamic properties for various phases which permit prediction of properties of multicomponent systems from those of binary and ternary subsystems, critical assessment of data and their incorporation into self-consistent databases, development of software to optimize and derive thermodynamic parameters and the development and use of databanks for calculations to improve understanding of various industrial and technological processes. This work is disseminated through the CALPHAD journal and its annual conference.