The "Guangdong-Technion Leadership in Science and Technology Lecture Series" has been held at GTIIT to provide a platform for high-impact dialogues that explore topics that are pertinent to our faculty, our students, and our community.

Recently, Prof. Chris Pickard, Sir Alan Cottrell Professor of the University of Cambridge, gave two lectures to GTIIT faculty and students in popular and scientific perspective, sharing his latest research achievement in the field of materials science.

Popular Lecture: The Theory Led Hunt for Extreme Material

Many engineering applications require materials capable of operating under extreme temperature, pressure or corrosive conditions. Thus, deepening the understanding of properties of materials, and hunting novel materials that are well fitted for these conditions have become an important issue in modern science.

Prof. Elissaios Stavrou from GTIIT Materials Science and Engineering Program hosts the lecture

Students from Shantou Jinshan Middle School watch the lecture online

This lecture mainly introduced CASTER code and ab initio random structure searching (AIRSS). Modern methods for computing the properties of realistic materials from first principles (starting from quantum mechanics) have led to the creation of robust, efficient, and widely used computer codes: CASTER. Prof. Chris Pickard said, “Using density functional theory, it can simulate a wide range of properties of material properties including energetics, structure at the atomic level, vibrational properties, electronic response properties, etc.”

AIRSS is a very simple, yet powerful and highly parallel approach to structure prediction. “AIRSS has been used in a number of landmark studies in structure prediction, from the structure of SiH4 under pressure to provide the theoretical structures which are used to understand dense hydrogen (and anticipating the mixed Phase IV), incommensurate phase in aluminium under terapascal pressures, and ionic phases of ammonia. Coupled with the explosion of available computational resources, it has become possible to search through the vast space of compositions and arrangements of atoms to discover new materials with extreme properties,” Prof. Chris Pickard said. 

Scientific Lecture: Mapping the Complex Chemistry of Dense Matter

“Compared with finding the structure of diamond, finding the structure of new materials makes me happier, because it’s unknown. This is my original aspiration of exploring the materials field.” The tone of Prof. Chris Pickard was calm but firm. The first principles methods for the prediction of structures and chemistry at high pressures have delivered a powerful tool for the computational exploration of dense matter. Much of the matter in the Universe is likely to be found in the more complex mixtures, therefore structure prediction methods like AIRSS can help people find novel materials and explore the Universe. Prof. Chris Pickard also emphasized, “At the same time, we found the promise of discovering materials relies on the ability of screening a wide variety of compounds. Again, this shows the importance of AIRSS.”

Looking forward to the future developments of materials science, Prof. Chris Pickard said, “The search across composition is becoming routine, but still challenging. Visualization of datasets is increasingly important, which can accelerate search.”

Journalist's note

If it is destined to be challenging in our constant pursuit of the truth, then what we need to do is to keep our original aspiration.

Text: Liu Huayi, GTIIT News & Public Affairs

Photos: Zou Tianyu, Zhong Haoran, GTIIT News & Public Affairs