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SCI-SSCI or SCI Expanded Articles

  • Ab initio calculations of thermomechanical properties and electronic structure of vitreloy Zr41.2Ti13.8Cu12.5Ni10Be22.5 (October 2016)

International Conferences and Symposiums

  • ELECTRONIC STRUCTURE AND BONDING IN VITRELOY (Zr41.2Ti13.8Cu12.5Ni10Be22.5) Bulk metallic glass (BMG) is a class of non-crystalline metallic system with outstanding physical and mechanical properties due to the absence of long-range order (LRO) and grain boundaries [1]. Ideal BMG for structural applications should have both excellent glass forming ability (GFA) that avoids crystallization and intrinsic ductility that minimizes brittle fracture. In this work, we studied the fundamental properties of a special BMG called Vitreloy (Zr41.2Ti13.8Cu12.5Ni10Be22.5) [2]. We started with constructing appropriate supercell models of 256 and 512 atoms. These models were first relaxed using ab initio molecular dynamics (AIMD) with a slow cooling rate and then fully relaxed with VASP (Vienna Ab Initio Simulation Package). This was followed with the electronic structure and bonding calculations using first-principles OLCAO method [3]. With this method, the bond order (BO) values for all atomic pairs were calculated to obtain the total bond order (TBO) and total bond order density (TBOD) which is an important quantum mechanical metric to characterize the strength of the materials such as BMGs. Also will be presented and discussed are the calculated total and partial density of states for Vitreloy. (September 2015)
  • Structures and Raman Spectras of Molten MCl3 Systems (July 2010)

National Conferences and Symposiums

  • Raman Spectra of Molten MCl3 Systems (December 2010)