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Title:: Materials Genome Initiative and First-principles High-throughput Computation

摘要:: 作者介紹了材料基因組計劃的目標與核心思想，討論了材料基因的來源與定義。雖然材料基因和計算材料都不是新事物，但兩者均是材料基因組計劃的核心要素，是加快新材料發(fā)展的關鍵。集成計算材料工程是材料基因組計劃的基本要素，集合原子、微觀、介觀和宏觀尺度計算工具的材料集成計算在新材料設計、工藝優(yōu)化、環(huán)境響應方面發(fā)揮著重要作用。通過幾個研究項目，作者介紹了第一性原理計算在新材料設計方面的應用，展示了高通量計算篩選新材料的強大功能。不僅如此，高通量計算結果和實驗數(shù)據(jù)的結合將促進對材料物性的認識和材料基因組數(shù)據(jù)庫的建設，為新材料設計提供有益信息。實施材料基因組計劃，認識并建立材料結構與屬性之間演化規(guī)律與新材料發(fā)現(xiàn)同等重要。此外，材料基因組計劃還旨在變革材料研發(fā)理念與模式，在材料研發(fā)的全周期過程中采用交互、連續(xù)的流程模式，開發(fā)并集成計算工具、實驗工具、數(shù)據(jù)信息三大基礎構架模塊。

Abstract:: Materials Genome and computational materials both are the key to speed up marketing new material and to the materials genome imitative (MGI) although they both are not new. In the present article, the author introduced the goal and core concepts of MGI, 　 and discussed the definition and understandings to materials genome. The integrated computational materials engineering (ICME) is the essential ingredient of MGI. Integrated computational materials combined the atomic, microscopic, mesoscopic and macroscopic scale computational tools play important role from the initial discovery and optimizing to the environmental testing. Through few projects, the applications of first-principles calculations in new materials design, and high-throughput computation in certain materials screening are presented. Combination of high-throughput computation and experiments will furtherance people knowing materials, constructing database, and providing useful information for new materials design. For MGI, knowing the relation between the material structures and properties and designing new material both are important. Additional, MGI aimed to change the conventional R&D pattern, combining calculation, experiment, database, applying interactive and concurrent technological procedure in the whole process from discovery to applications.