文章信息/Info

Title:

Shallow Talk about Integrated Computational Materials Engineering and Materials Genome Initiative：Ideas and Practice

作者:

李波1;  2; 杜勇1; 邱聯(lián)昌1; 龐夢(mèng)德1; 張偉彬3; 劉樹紅1; 李凱1; 彭英彪4; 周鵬5 ; 鄭洲順6 ; 宋旼1 ; Seifert H3

（1.中南大學(xué) 粉末冶金國(guó)家重點(diǎn)實(shí)驗(yàn)室，湖南 長(zhǎng)沙 410083）（2.三峽大學(xué)機(jī)械與動(dòng)力學(xué)院，湖北 宜昌 443002） （3.卡爾斯魯厄理工學(xué)院應(yīng)用材料研究所, 德國(guó) 埃根斯泰因�擦袏W波德港 76344）（4.湖南工業(yè)大學(xué)冶金與材料工程學(xué)院，湖南 株洲 412007）（5.湖南科技大學(xué)材料科學(xué)與工程學(xué)院，湖南 湘潭 411201）（6.中南大學(xué)數(shù)學(xué)與統(tǒng)計(jì)學(xué)院，湖南 長(zhǎng)沙 410083）

Author(s):

LI Bo1; 2;  DU Yong1;  QIU Lianchang1;  PANG Mengde1;  ZHANG Weibin3;  LIU Shuhong1;  LI Kai1;  PENG Yingbiao4;  ZHOU Peng5 ;  ZHENG Zhoushun6;  SONG Min1;  Seifert H3

1.State Key Laboratory of Powder Metallurgy, Central South University；2.College of Mechanical and Power Engineering, China Three Gorges University；3.Institute for Applied Materials�睞pplied Materials Physics(IAM�睞WP), Karlsruhe Institute of Technology(KIT), ；4.College of Metallurgy and Materials Engineering, Hunan University of Technology；5.School of Materials Science and Engineering, Hunan University of Science and Technology；6.School of Mathematics and Statistics, Central South University

關(guān)鍵詞:

集成計(jì)算材料工程; 材料基因工程; 材料設(shè)計(jì); 相圖熱力學(xué)計(jì)算; 高通量

Keywords:

integrated computational materials engineering;  materials genome initiative;  materials design;  phase diagram thermodynamics;  high�瞭hroughput

DOI:

10.7502/j.issn.1674-3962.2018.07.03

文獻(xiàn)標(biāo)志碼:

A

摘要:

革新材料研發(fā)模式、加速材料研發(fā)進(jìn)程并降低材料研發(fā)成本是世界各國(guó)共同關(guān)注的熱點(diǎn)。集成計(jì)算材料工程和材料基因工程是近年來(lái)材料科學(xué)與工程領(lǐng)域新穎的理念和方法，二者均為新材料研究與開發(fā)帶來(lái)了全新的認(rèn)識(shí)與機(jī)遇。集成計(jì)算材料工程是材料基因工程的基本組成元素。材料基因工程主要包括高通量實(shí)驗(yàn)、高通量計(jì)算和材料數(shù)據(jù)庫(kù)三大要素。材料基因工程將集成計(jì)算材料工程的理念擴(kuò)展到了整個(gè)材料科學(xué)、技術(shù)與工程鏈條，貫穿于從新材料發(fā)現(xiàn)到應(yīng)用的全部過程。作為新材料研發(fā)的新模式，集成計(jì)算材料工程和材料基因工程必將為新材料研發(fā)起到不可替代的作用。簡(jiǎn)要回顧了材料研究的發(fā)展歷程及存在的主要問題，詳細(xì)介紹了材料基因工程與集成計(jì)算材料工程之間內(nèi)在聯(lián)系與區(qū)別。通過4個(gè)應(yīng)用實(shí)例（梯度硬質(zhì)合金、CVD耐磨涂層、鋰離子電池、鋁合金），展示了集成計(jì)算材料工程和材料基因工程在材料研發(fā)中的強(qiáng)大功能，為材料設(shè)計(jì)和開發(fā)提供了新思路。最后展望了集成計(jì)算材料工程和材料基因工程未來(lái)發(fā)展的重點(diǎn)及趨勢(shì)。

Abstract:

Innovating the model of materials R&D, accelerating the process of materials R&D, and reducing the cost of materials R&D are the common concern of all countries in the world. Integrated computational materials engineering (ICME) and materials genome initiative (MGI) are novel ideas and methods in the field of materials science and engineering in recent years, both of which bring new insights and opportunities for research and development of new materials. ICME is a fundamental component of MGI. Materials genome initiative includes three major elements: high�瞭hroughput experiments, high�瞭hroughput calculations, and material databases. Materials genome initiative extends the concept of ICME to the entire material science, technology, and engineering chain, and extends throughout the entire process from discovery of new materials to application. As a new concept and new model for the research and development of new materials, ICME and MGI will certainly play an irreplaceable role in the development of new materials. This article briefly reviews the development history and major problems of materials research, and details the intrinsic connections and differences between MGI and ICME. Through four application examples (gradient cemented carbide, CVD hard�瞔oating, lithium�瞚on battery, aluminum alloy), the powerful functions of ICME and MGI in material R&D are demonstrated, which provide new methods for materials design and development. Meanwhile, the key points and trends in the future development of ICME and materials genome initiative are also anticipated.