邀请讲座人：Levente Vitos教授简介：Levente Vitos教授是计算材料学领域的国际知名专家，在第一原理密度泛函理论及其应用方面开展了长期系统的工作。其主要成就包括两个方面：（1）在密度泛函理论方面，发展Muffin-tin方法中的全电荷技术及金属表面和金属合金的能量泛函，编写了EMTO-CPA软件包，解决了无序合金的精确第一原理计算这一难题。目前，这一软件包为20个国家300余个研究者广泛使用；（2）在密度泛函理论的应用方面，通过第一原理计算，建立了钢的表面能及表面各相异性数据库、过渡族金属表面应力数据库，以及不锈钢成分-性能图谱，并利用合金理论研究高熵合金的弹性和力学性能，预测出在地核压力及温度下多种矿物的稳定相等。

Levente Vitos教授目前在国际高水平SCI期刊上发表300余篇学术论文，其中包括Nature 1篇, Science 1 篇, Nature Materials 2 篇, PNAS 2 篇, Physical Review Letters 8 篇，Physical Review 114 篇, Applied Physics Letters 13 篇, Acta Materialia 8 篇。SCI论文总引用次数8383次，H指数43。另外, Levente Vitos教授还独立撰写了一本专著《Computational Quantum Mechanics for Materials Engineers: The EMTO method and applications》(Springer, London, 2007)，邀请报告近80次，应邀主持国际会议30余次。其研究结果为工业界广泛采用，与瑞典、芬兰及其它国际公司的研发部门建立了良好的合作关系。

【报告题目】First principles modeling of high-technology alloys

时间: 10:10-12:00 am, June 28th, 2017

地点: 新材料大楼bwin必赢第一会议室摘要: Thanks to the impressive developments within the DFT (Density Functional Theory) based methods, numerical solvers and computational power during the last few decades, modern materials research receives increasing support from first-principles materials modeling. Such approach gives fundamental understanding, offers efficient pre-screening against various degrees of freedom and provides information where experimental assessments are not feasible. Today the ab initio theory-aided materials assay finds its way in almost all areas of advanced materials design and characterization.

Due to the complexity of the problem, for a long time DFT modeling was practically missing within the exciting field of multicomponent alloys such as stainless steels or High Entropy Alloys (HEAs). Starting from the early 2000s, we made a series of attempts to fill this gap and extend the scope of ab initio modeling to high-technology alloys. In my seminar, I will overview the pioneering applications of alloy theory in the case of steels and a few representative HEAs, and point out the main known and hidden challenges associated with such efforts. Our recent progress in predicting the mechanical properties from first-principles theory will be demonstrated for austenitic stainless steels and HEAs composed of 3d metals. Special emphasis will be placed on plastic deformation and intrinsic energy barriers. Finally, I will briefly discuss the possibility of metastable twinning in some special HEAs.

新学期新气象，材料学人从未离开，上下求索的科研征程，怎能没有你？

讲座可盖章！