Investigation of Melting Dynamics of Hafnium Clusters.
Melting dynamics of hafnium clusters are investigated using a novel approach based on the idea of the chemical similarity index. Ground state configurations of small hafnium clusters are first derived using Basin-Hopping and Genetic Algorithm in the parallel tempering mode, employing the COMB potential in the energy calculator. These assumed ground state structures are verified by using the Low Lying Structures (LLS) method. The melting process is carried out either by using the direct heating method or prolonged simulated annealing. The melting point is identified by a caloric curve. However, it is found that the global similarity index is much more superior in locating premelting and total melting points of hafnium clusters.
School of Physics, Universiti Sains Malaysia , 11800 USM Pulau Pinang, Malaysia.
Wei Chun
0000-0002-7925-1528
WC
Ng
Faculty of Engineering and Technology, Multimedia University , Jln. Ayer Keroh Lama, 75450 Melaka, Malaysia.
Thong Leng
TL
Lim
School of Physics, Universiti Sains Malaysia , 11800 USM Pulau Pinang, Malaysia.
Tiem Leong
0000-0001-7334-710X
TL
Yoon
D006195:Hafnium / Q000737:chemistry*; D008958:Models, Molecular; D044367:Phase Transition; D044366:Transition Temperature
D006195:Hafnium