Mini-Workshop on Computational Physics and Science

May 27, 2010 (Thursday) 9:30-12:00

5th Floor, Applied Physics Building II, NCYU

1. Why Zirconium cannot Form the Glass from the Liquid?

Prof.  Songyou Wang  

Department of Optical Science and Engineering

Fudan University, Shanghai 200433

        In this talk, ab initio molecular dynamics study on liquid and undercooled zirconium is performed together with several kinds of analysis. The short range order (SRO) of liquid Zr at temperature from 2500 K to 1830 K is discussed. ISRO appears in both equilibrium and supercooled state and with the decrease of temperature it turns to be more dominant in the supercooled liquid. By structure alignment analysis, it is found that BCC as well as icosahedral both exist in the high temperature states. Besides, at 1830 K, a real structure evidence for the existence of BCC in supercooled liquid is shown. At last, there is a trend of phase change from BCC structure to HCP.  Our work can give a good explanation that the Zr metal glass can be hardly produced.

2. High-Performance Computing Cluster for First-Principle

     Simulation

Prof.  Tsung-Lung Li  

Department of Applied Physics

National Chiayi University, Chiayi 60004

        The construction and maintenance of a high-performance computing cluster for first-principle simulation are presented. Using the Diskless Remote Boot Linux (DRBL) package, the construction process and maintenance effort are significantly simplified. In addition to system hardware, the installation of software systems such as parallelization, queuing, and monitoring systems will be illustrated. Preliminary performance benchmark of VASP will also be reported in this talk.