计算材料热力学与镁合金设计
发布时间：2019-02-18 12:07
【摘要】：计算材料学经过近30年的发展,已形成针对材料不同层次和尺度的理论模型,包括第一性原理计算、分子动力学、蒙特卡洛模拟、相场理论、CALPHAD技术及有限元分析等。其中计算材料热力学在多层次跨尺度材料设计中占据重要的地位。通过计算材料热力学获得的多元合金体系的相关系、相组成和相对量、相转变驱动力及其它热化学数据等基础性研究成果,将直接服务于相关材料的设计与研发。简要介绍了计算材料热力学的发展历程及其基本原理,结合Mg基合金设计过程,基于建立的部分Mg合金体系的热力学数据库,从固溶强化、时效强化、析出强化、晶粒细化、非晶形成能力等方面,对Mg合金体系的热力学评估方法和研究现状进行了概述,并根据Mg合金热力学数据库中关于Mg-Zn-Zr/Ca体系的热力学特征函数,计算相平衡关系,示例分析了Mg-Zn合金中Zr和Ca的合金化作用。
[Abstract]:After nearly 30 years of development, computational materials have formed theoretical models for different levels and scales of materials, including first-principles calculation, molecular dynamics, Monte Carlo simulation, phase field theory, CALPHAD technology and finite element analysis. Computational material thermodynamics plays an important role in multi-level cross-scale material design. The basic research results such as phase relation, phase composition and relative quantity, driving force of phase transformation and other thermochemical data obtained from thermodynamics of materials will directly serve for the design and development of related materials. The development history and basic principle of thermodynamics of computational materials are briefly introduced. Combined with the design process of Mg based alloy, based on the thermodynamic database of part of Mg alloy system, the solid solution strengthening, aging strengthening, precipitation strengthening and grain refinement are introduced. In this paper, the thermodynamic evaluation methods and research status of Mg alloy system are summarized, and the phase equilibrium relationship is calculated according to the thermodynamic characteristic function of Mg-Zn-Zr/Ca system in Mg alloy thermodynamics database. The alloying effect of Zr and Ca in Mg-Zn alloy was analyzed by an example.
【作者单位】： 北京科技大学材料科学与工程学院;
【基金】：国家高技术研究发展计划项目(2013AA031601)
【分类号】：TG146.22;TB301
本文编号：2425818
[Abstract]:After nearly 30 years of development, computational materials have formed theoretical models for different levels and scales of materials, including first-principles calculation, molecular dynamics, Monte Carlo simulation, phase field theory, CALPHAD technology and finite element analysis. Computational material thermodynamics plays an important role in multi-level cross-scale material design. The basic research results such as phase relation, phase composition and relative quantity, driving force of phase transformation and other thermochemical data obtained from thermodynamics of materials will directly serve for the design and development of related materials. The development history and basic principle of thermodynamics of computational materials are briefly introduced. Combined with the design process of Mg based alloy, based on the thermodynamic database of part of Mg alloy system, the solid solution strengthening, aging strengthening, precipitation strengthening and grain refinement are introduced. In this paper, the thermodynamic evaluation methods and research status of Mg alloy system are summarized, and the phase equilibrium relationship is calculated according to the thermodynamic characteristic function of Mg-Zn-Zr/Ca system in Mg alloy thermodynamics database. The alloying effect of Zr and Ca in Mg-Zn alloy was analyzed by an example.
【作者单位】： 北京科技大学材料科学与工程学院;
【基金】：国家高技术研究发展计划项目(2013AA031601)
【分类号】：TG146.22;TB301
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