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 eng...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.展开更多
采用CALPHAD(calculation of phase diagram)方法对Fe-V和Ni-V二元系进行了热力学优化,并结合第一性原理计算,利用(A,B)_(10)(A,B)_(4)(A,B)_(16)三亚点阵模型描述σ相,首次成功地描述了σ相的占位分数。使用优化的模型参数不仅可以描述...采用CALPHAD(calculation of phase diagram)方法对Fe-V和Ni-V二元系进行了热力学优化,并结合第一性原理计算,利用(A,B)_(10)(A,B)_(4)(A,B)_(16)三亚点阵模型描述σ相,首次成功地描述了σ相的占位分数。使用优化的模型参数不仅可以描述Fe-V和Ni-V系热化学性质,而且可以很好地重现Fe-V和Ni-V系的相平衡关系,为高熵合金多组元热力学数据库的建立奠定基础。展开更多
Computational thermodynamics,known as CALPHAD method when dawned in 1950s,aimed at coupling phase diagrams with thermochemistry by computational techniques.It eventually evolves toward kinetic simulations integrated w...Computational thermodynamics,known as CALPHAD method when dawned in 1950s,aimed at coupling phase diagrams with thermochemistry by computational techniques.It eventually evolves toward kinetic simulations integrated with thermodynamic calculations,i.e.,computational kinetics,including diffusion-controlled phase transformation,precipitation simulation,and phasefield simulation.In the meantime,thermodynamic,mobility,and physical property databases for multi-component and multi-phase materials,served as basic knowledge for materials design,are critically evaluated by CALPHAD approach combining key experiments,first-principles calculations,statistic methods,and empirical theories.The combination of these computational techniques with their conjugated databases makes it possible to simulate phase transformations and predict the microstructure evolution in real materials in a foreseeable future.Further links to microand macro-scale simulations lead to a multi-scale computational framework,and aid the search for the quantitativerelations among chemistry,process,microstructures,and materials properties in order to accelerate materials development and deployment.This is a new route of materials and process design pursued by Integrated Computational Materials Engineering(ICME)and Materials Genome Initiative(MGI).This article presents a review on the basic theories and applications,the state of the art and perspective of computational thermodynamics and kinetics.展开更多
Computational diffusion kinetics(CDK),with a spirit of and being coupled with the computational thermodynamics(CT,or called as the CALPHAD technique),plays increasingly important role in the alloy design/optimization ...Computational diffusion kinetics(CDK),with a spirit of and being coupled with the computational thermodynamics(CT,or called as the CALPHAD technique),plays increasingly important role in the alloy design/optimization and microstructure control during the processing of advanced metallic materials.This paper is to highlight recent progress of CDK in research with great focus on novel Ti and Zr alloys,which was largely performed in the authors’group.It ends with one representative example of the applications of CDK,coupled with CT,quantitative phase field,and three-dimensional(3D)statistical calculation,in designing the heattreatment schedule for the dual phase(αβ)Ti–6Al–4V alloys.展开更多
以加氢脱硫废催化剂中复合氧化物Ni Mo O_4的酸碱水溶液稳定性为例,采用PHREEQC软件进行了水溶液热力学模拟计算,介绍了PHREEQC软件的计算过程、计算原理、计算步骤及结果分析,并与传统手工算法进行了简单对比。相对于传统手工数学计算...以加氢脱硫废催化剂中复合氧化物Ni Mo O_4的酸碱水溶液稳定性为例,采用PHREEQC软件进行了水溶液热力学模拟计算,介绍了PHREEQC软件的计算过程、计算原理、计算步骤及结果分析,并与传统手工算法进行了简单对比。相对于传统手工数学计算方法,PHREEQC具有计算效率高、简单灵活、可解决极复杂多元多相热力学问题等优点,对湿法冶金热力学分析有很大帮助,值得在湿法冶金热力学研究方面推广应用。展开更多
基金The support of CNPq (TECOMAT project) and of the Foundation for Computational Thermodynamics is gratefully ac-knowledged.
文摘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.
文摘采用CALPHAD(calculation of phase diagram)方法对Fe-V和Ni-V二元系进行了热力学优化,并结合第一性原理计算,利用(A,B)_(10)(A,B)_(4)(A,B)_(16)三亚点阵模型描述σ相,首次成功地描述了σ相的占位分数。使用优化的模型参数不仅可以描述Fe-V和Ni-V系热化学性质,而且可以很好地重现Fe-V和Ni-V系的相平衡关系,为高熵合金多组元热力学数据库的建立奠定基础。
基金the financial supports from Oriental Scholarship and 085 Project launched by the Shanghai Municipal Education Commission
文摘Computational thermodynamics,known as CALPHAD method when dawned in 1950s,aimed at coupling phase diagrams with thermochemistry by computational techniques.It eventually evolves toward kinetic simulations integrated with thermodynamic calculations,i.e.,computational kinetics,including diffusion-controlled phase transformation,precipitation simulation,and phasefield simulation.In the meantime,thermodynamic,mobility,and physical property databases for multi-component and multi-phase materials,served as basic knowledge for materials design,are critically evaluated by CALPHAD approach combining key experiments,first-principles calculations,statistic methods,and empirical theories.The combination of these computational techniques with their conjugated databases makes it possible to simulate phase transformations and predict the microstructure evolution in real materials in a foreseeable future.Further links to microand macro-scale simulations lead to a multi-scale computational framework,and aid the search for the quantitativerelations among chemistry,process,microstructures,and materials properties in order to accelerate materials development and deployment.This is a new route of materials and process design pursued by Integrated Computational Materials Engineering(ICME)and Materials Genome Initiative(MGI).This article presents a review on the basic theories and applications,the state of the art and perspective of computational thermodynamics and kinetics.
基金supported by the State Key Laboratory of Solidification and Casting, Northwestern Polytechnical University (SKLSP200906)the Program of Introducing Talents of Discipline to Universities (B08040)Yuwen Cui would like to acknowledge the support under the AMAROUT-II Program
文摘Computational diffusion kinetics(CDK),with a spirit of and being coupled with the computational thermodynamics(CT,or called as the CALPHAD technique),plays increasingly important role in the alloy design/optimization and microstructure control during the processing of advanced metallic materials.This paper is to highlight recent progress of CDK in research with great focus on novel Ti and Zr alloys,which was largely performed in the authors’group.It ends with one representative example of the applications of CDK,coupled with CT,quantitative phase field,and three-dimensional(3D)statistical calculation,in designing the heattreatment schedule for the dual phase(αβ)Ti–6Al–4V alloys.
文摘以加氢脱硫废催化剂中复合氧化物Ni Mo O_4的酸碱水溶液稳定性为例,采用PHREEQC软件进行了水溶液热力学模拟计算,介绍了PHREEQC软件的计算过程、计算原理、计算步骤及结果分析,并与传统手工算法进行了简单对比。相对于传统手工数学计算方法,PHREEQC具有计算效率高、简单灵活、可解决极复杂多元多相热力学问题等优点,对湿法冶金热力学分析有很大帮助,值得在湿法冶金热力学研究方面推广应用。
