| 稀贵金属材料微结构研究中的计算材料学研究进展 |
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| 引用本文： | 陈敬超,于杰,黎敬涛,周晓龙.稀贵金属材料微结构研究中的计算材料学研究进展[J].昆明理工大学学报(理工版),2012(4):26-47. |
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| 作者姓名： | 陈敬超 于杰 黎敬涛 周晓龙 |
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| 作者单位： | 1. 昆明理工大学材料科学与工程学院,云南昆明650093
2. 昆明理工大学信息与自动化学院,云南昆明650093 |
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| 基金项目： | 国家自然科学基金（50874054）; NSFC-云南省联合基金（U0837601）; 云南省新材料制备与加工重点实验室开放基金（ZDS2010017C） |
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| 摘 要： | 总结概述了近10年来研究团队在材料微结构计算方面的研究成果,首先简述了计算材料学的研究方法和研究目标,对计算材料学在各个领域中的研究现状进行了分析,重点阐述了计算材料学在材料微结构研究中的作用,研究对象的尺度变化、关键科学问题的解决途径等.最后基于目前计算材料学的应用现状,对其发展和前景进行了展望
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| 关 键 词： | 第一性原理 分子动力学 有限元 计算相图 |
Development of Computational Materials Science in Microstructural Materials Study of Rare and Valuable Metals |
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| CHEN Jing-chao,YU Jie,LI Jing-tao,Zhou Xiao-long.Development of Computational Materials Science in Microstructural Materials Study of Rare and Valuable Metals[J].Journal of Kunming University of Science and Technology(Natural Science Edition),2012(4):26-47. |
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| Authors: | CHEN Jing-chao YU Jie LI Jing-tao Zhou Xiao-long |
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| Affiliation: | 1. Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, China; 2. Faculty of Information Engineering and Automation, Kunming University of Science and Technology, Kunming 650093, China ) |
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| Abstract: | In this paper, the microstructural study of materials in recent 10 years is summarized. Firstly, the study methods and targets of computational materials science are introduced briefly. Secondly, the research situations in various fields are analyzed, with a focus on its function in microstructural study of materials, the scale change of research objects, and the solution to key science problems. Finally, based on its present situation, application prospects and trends for computational materials science are discussed. |
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| Keywords: | first - principle molecular dynamics finite element calculation phase |
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