内华达大学(University of Nevada) Qiang Zhu博士学术报告

报告题目：Computational Materials Design by Evolutionary Structure Prediction

时间：6月13日(星期一)下午2:30

地点：新主楼H座1008会议室

报告题目与摘要

Computational Materials Design by Evolutionary Structure Prediction

Qiang Zhu

Department of Physics and Astronomy, High Pressure Science & Engineering Center University of Nevada at Las Vegas, Las Vegas, Nevada, 89154 USA

E-mail: qiang.zhu@stonybrook.edu

Nowadays, the urgent demand for new technologies has greatly exceeds the capabilities of materials research. Thanks to the spectacular progress in high-performance computing, computational modelling has been playing an increasingly important role in accelerating materials discovery and innovation. Understanding the atomic structure of a material is the first step in computational materials design. In this talk, I will introduce a global optimization method for ab-initio structure predictions, based on evolutionary algorithms (EA), and discuss its applications to various material systems from bulk crystals, surfaces, to nano particles. When applying EA to study the classical binary systems (including Na-Cl, Mg-O, Xe-O, Cs-F), we have found a number of compounds with unexpected stoichiometry became thermodynamically stable under extreme conditions. Following our predictions, some of them have been successfully synthesized by experiments. The recent progress in predicting ternary stoichiometric inorganic compound makes it rather appealing for materials discovery. In addition, the EA approach has also been extended to organic crystal structure predictions (CSP), by applying additional constraints. Substantial tests have shown that this approach is rather reliable for rigid molecules, and far more efficient than the traditional organic CSP methods. This approach is extremely efficient in solving complex (meta)stable structures, as illustrated by its recent successes on a new phase of resorcinol at ambient condition, and targets in 6th CSP blind test. The steady progress in handling molecular flexibility suggests it is a promising tool for pharmaceutical, high energy explosive and organic electronic applications. In the end, the implications of structure prediction, as well as the broad impacts on other important problems, will be discussed. 

英文简介

Short Biography: 

Ing . Qiang Zhu, assistant professor.

Address: Stony Brook University, Stony Brook, NY 11794-2100, New York, America

Phone: +1-(631)-632-1449,, e-mail: qiang.zhu@stonybrook.edu

Research Experience:

Research Assistant Professor, Stony Brook University, Feb 2014 - Present

Research Associate, Stony Brook University, Feb 2013 - Feb 2014

Research Assistant, Stony Brook University, Aug 2009 - Feb 2013

• Chief developer of the USPEX code for crystal structure prediction (∼ 2500 users). • Organic crystal polymorphism

• Materials under extreme conditions

• 2D crystals ans surfaces reconstructions

• Search and design of (in)organic materials with superior properties • Phase Transition Mechanisms

Professional experience

Qiang Zhu is a research assistant professor at SUNY Stony Brook university, working in Geoscience department and Center of Materials by Design. He received his Ph. D with the highest honor from SUNY Stony Brook in 2013, under the supervision of Prof. Artem Oganov. His research spans the areas of solid state chemistry, materials and earth sciences, with a primary emphasis on understanding the structure-property relations at atomic level, by combining global optimization techniques and electronic structure calculations. Currently, he is interested in organic polymophism and materials design with high-throughput computation. He is going to join the department of Physics and Astronomy at University of Nevada at Las Vegas as an assistant professor in 2016 Fall.

Publications

Prof. Zhu has published 31 papers in ISI journals such as Science, Nat. Chem., Phys. Rev. Lett., JACS, 2 patents and 3 book chapters.

主办方：北航材料科学与工程学院，北航国际交叉学院集成计算材料工程中心

联系人：张瑞丰