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Efficient alloy design of Sr-modified A356 alloys driven by computational thermodynamics and machine learning

Journal of Materials Science & Technology 2022年第17期112卷 277-290页

作者： Wang Yi Guangchen Liu Zhao Lu Jianbao Gao Lijun Zhang State Key Laboratory of Powder Metallurgy Central South UniversityChangsha 410083 China School of Materials Science and Engineering Guangxi Key Laboratory of Information MaterialsGuilin University of Electronic TechnologyGuilin 541004China

A356 alloys are widely used in industries due to their excellent comprehensive *** is usually added in A356 alloys to improve their mechanical *** have been various experimental reports on the optimal additional amount of Sr in A356 alloys,but their results are inevitably *** this paper,a combination of computational thermodynamic and machine learning approaches was employed to determine the optimal Sr content in A356 alloys with the best mechanical ***,a self-consistent thermodynamic database of quaternary Al-Si-Mg-Sr system was established by means of the Calculation of PHAse Diagram technique supported by key ***,the fractions for solidified phase/structures of A356-xSr alloys predicted by Scheil simulation,together with the measured mechanical properties were set as the input dataset in the machine learning model to train the relation of“composition-microstructure-properties”.The optimal addition of Sr in A356 alloy was designed as 0.005 wt.%and validated by key ***,such a combinatorial approach can help to understand the strengthening/toughening mechanisms of Sr-modified A356 *** is also anticipated that the present approach may provide a feasible means for efficient and accurate design of various casting alloys and understanding the alloy strengthening/toughening mechanisms.

关键词： Cast aluminum alloys Alloy design computational thermodynamics Machine learning Strengthening/toughening mechanisms

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An Investigation of Creep Resistance in Grade 91 Steel through computational thermodynamics

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Engineering 2020年第6期6卷 644-652页

作者： Andrew Smith Mohammad Asadikiya Mei Yang Jiuhua Chen Yu Zhong Department of Mechanical and Materials Engineering Florida International UniversityMiamiFL 33174USA Mechanical Engineering Department Worcester Polytechnic InstituteWorcesterMA 01609USA

This study was conducted to understand the relationship between various critical temperatures and the stability of the secondary phases inside the heat-affected-zone(HAZ)of welded Grade 91(Gr.91)steel *** IV cracking has been observed in the HAZ,and it is widely accepted that the stabilities of the secondary phases in Gr.91 steel are critical to the creep resistance,which is related to the crack failure of this *** this work,the stabilities of the secondary phases,including those of the M23C6,MX,and Z phases,were simulated by computational *** cooling and Scheil simulations were carried out in order to understand the phase stability in welded Gr.91 *** effect of four critical temperatures—that is,Acl(the threshold temperature at which austenite begins to form),Ac3(the threshold temperature at which ferrite is fully transformed into austenite),and the M23C6 and Z phase threshold temperatures—on the thickness of the HAZ and phase stability in the HAZ is ***,the simulations presented in this paper explain the mechanisms that can affect the creep resistance of Gr.91 steel,and can offer a possible solution to the problem of how to increase creep resistance at elevated temperatures by optimizing the steel composition,welding,and heat treatment process *** simulation results from this work provide guidance for future alloy development to improve creep resistance in order to prevent type IV cracking.

关键词： Grade 91 steel Creep resistance Ferritic-martensitic steels Welding microstructure computational thermodynamics Secondary phase Alloy composition

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Understanding the Materials Genome from the Perspective of computational thermodynamics and Kinetics

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Journal of the Chinese Ceramic Society 2014年第1期1卷 36-41页

作者： LU Xiaogang ZHU Naqiong LIU Wei JIN Zhanpeng School of Materials Science and Engineering Shanghai University School of Materials Science and Engineering Central South University

A combination of calculations, experiments and databases is intrinsically realized in the methods of computational thermodynamics and kinetics. Together with the dedicated databases assessed from the experimental data, the meso-scale computational thermodynamics and kinetics can be integrated with micro- and macro-scale simulations to establish an integrated platform to accelerate the materials development and deployment. It is valuable and beneficial to understand the concept of materials genome from the perspective of computational thermodynamics and kinetics.

关键词： Materials Genome Initiative computational thermodynamics computational kinetics first-principles calculations database Integrated Computa-tional Materials Engineering

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Thermodynamic aspects of inclusion engineering in steels

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Rare Metals 2006年第5期25卷 412-419页

作者： A.Costa e Silva EEIMVR-UFF Av.Trabalhadores 420Volta RedondaRJBrasil IBQN- Rio de JaneiroRJBrasil

Tailoring non-metallic inclusions in accordance to the desired effect on steel properties has gained widespread acceptance in the last decades and has become known as “inclusion engineering”. Effective inclusion engineering involves three steps：（a） a good knowledge of how inclusions influence properties, （b） understanding what is the effect of each type of inclusions on these properties and thus which is the most desirable inclusion in a given product and （c） adjusting the processing parameters to obtain these inclusions. A significant portion of the process adjustment is done during steel refining, where the steel can be tailored so that the desired chemical composition of the non-metallic inclusions that will precipi- tate can be altered. Understanding the relations between steel chemistry, processing variables and inclusion chemical composition requires significant understanding of the thermodynamics of the systems involved. These complex equilibrium calculations are best done using computational thermodynamics. In this work some of the basic techniques used to control inclusion composition are reviewed and the thermodynamic information required to perform this task is presented. Several examples of the application of computational thermodynamics to inclusion engineering of different steels grades are presented and compared with experimental results, whenever possible. The potential and limitations of the method are highlighted, in special those related to thermodynamic data and databases.

关键词： computational thermodynamics steel non-metallic inclusions

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