爱尔兰圣三一学院Prof. Stefano Sanvito 10月29日上午学术报告

发布时间:2015-10-25访问量:840设置

 

PresenterProf. Stefano Sanvito

 

Trinity College Dublin, Ireland

TopicOne Application One Material

Time: 10:15AM, Oct 29th (Thursday)

Location: Conference Room 401, BLDG 911

 

 

Abstract:

Every technology is intimately related to a particular materials set. The steam engines that powered the industrial revolution in the eighteenth century were made of steel and, information and communication technologies are underpinned by silicon. Once a material is chosen for a given technology, it gets locked with it because of the investments associated with establishing large-scale production lines. This means that changing the materials set in an established technology is a rare event and must be considered as a revolution. High-throughput computational materials design is an emerging new concept in materials science with the potential of making real some of such revolutions. By combining advanced thermo-dynamic and electronic-structure methods with intelligent data mining and database construction, and exploiting the power of current supercomputer architectures, scientists generate, manage and analyse enormous data repositories for the discovery of novel materials. Here I will review such concept of high-throughput computational materials design by considering the specific case of designing new high-performance magnets.

We have constructed a massive electronic structures library for Heusler alloys containing 236,856 materials. We have then extracted those magnetic compounds with specific electronic properties, such as half-metallicity and large magnetization density, and finally established whether these can be fabricated at thermodynamical equilibrium. Based on our analysis we have identified 249 stable new intermetallic Heuslers, including 21 new magnets. Our work paves the way for large scale design of novel magnetic materials at unprecedented speed.

 

Biography:

Prof. Stefano Sanvito, an Italian national, graduated with a PhD from Lancaster University in 1999. Then, after two years as a post-doctoral fellow at the University of California Santa Barbara, he moved to Ireland and Trinity Dublin College, first as temporary lecturer in Physics and then as associated professor. Since 2012 he holds the Chair of Condensed Matter Theory. At Trinity he created the Computational Spintronics Group, an international leading research group in the area of materials and device modeling. The flagship project of the group activity is the development and the maintenance of the Smeagol code, today the world-leading software for nanoscale device modeling. Smeagol connects Prof. Sanvito’s activity to about 200 research teams distributed over five continents.

Prof. Sanvito’s role in AMBER is that of providing theoretical support to the various experimental activity and to develop the materials genoma project. This is an advanced research protocol for the accelerated discovery of new materials, made it possible by the combination of state of the art electronic structure theory and data mining and artificial intelligence algorithms. Applications to two dimensional electronic materials and novel magnets are among those that will be pursued.

 

Contact: Prof. Xuhui (Jeff) Sun

 

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