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Seminar: Understanding complex material structures and behaviors from atomistic computer simulations

November 17, 2016
12:00 pm - 1:00 pm

Understanding complex material structures and behaviors from atomistic computer simulations

Jincheng Du
Materials Science and Engineering
University of North Texas
12 PM, Thursday, November 17th, 2016
1003 Kemper Hall

Link to the flyer

Abstract: From glasses, nanomaterials, to defects in ceramics and alloys, computational materials have become an important branch of material science and play an increasingly important role in materials research, new material design and discoveries. In this talk, I will present our recent work on applications of atomistic computer simulations, both classical and first principles methods, in the understanding of complex structures and structure-property relationships in glass and ceramic functional materials. I will first present molecular dynamics simulations of borosilicate and boroaluminosilicate glasses using the recently developed potentials by our group. Despite their wide applications, borate containing glasses pose significant challenges in simulations. Particularly, the effect of cooling rate and system size effect on the glass structure such as three and four-fold coordinated boron will be presented. Secondly, I will present the understanding of water/glass interfaces and dissolution behaviors using simulations with the Reactive Force Field. The water/glass interactions are critical to applications in nuclear waste disposal and bioactive glasses. Lastly, I will present our studies on the effect of point defects on the lithium ion diffusion behavior in lithium lanthanum titanate ceramics as a promising solid state electrolyte. The effect of point defect concentration, A site cation size and temperature on the lithium ion diffusion behaviors will be presented. These examples will show that computational materials methods, when carefully performed and validated by experiments, can elucidate the complex structure features and structural origin of peculiar materials of wide range of materials and thus contribute to the research and design new materials in an integrated computational materials engineering (ICME) approach.

Biography: Prof. Jincheng Du is from the Department of Materials Science and Engineering of University of North Texas, Denton, Texas. He received his Ph.D. in Ceramics at Alfred University in 2004. After postdoctoral research at Pacific Northwest National Laboratory (PNNL) and University of Virginia, he joined the MSE department of UNT as a faculty member in 2007 and is currently a tenured Associate Professor. He also serves as the Graduate Advisor and graduate program director of the same department. Dr. Du’s research focuses on atomistic computer simulations of glasses, ceramics, nanomaterials, defects and radiation effects in materials. His research has been funded by NSF, DOE, AFRL and from industry such as SRC. His current research topics include glass materials for nuclear waste disposal, bioactive glasses, defect behaviors in electronic ceramics, low-k dielectric materials, and solid state electrolytes. Dr. Du has published over 100 peer reviewed papers and proceeding papers and given 50 invited talks and seminars. He is co-author of a recent book titled “Molecular Dynamics Simulations of Disordered Materials: from Network Glasses to Phase-Change Memory Alloys” as Springer series in material science. Dr. Du is the Chair of Technical Committee on atomistic simulation and modeling of glasses of International Commission of Glass (ICG). He is the recipient of Early Career Award of Research and Creativity of UNT in 2012 and Faculty Research Award of UNT College of Engineering in 2016.


1003 Kemper Hall

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