Search
Now showing items 1-2 of 2
Molecular dynamics studies on neural network ab initio potential energy surfaces
(2009-12)
Scope and Method of Study: The use of NN methods in potential energy surface developments of three different systems: HONO, BeH + H2 → BeH2 + H , and HOOH.
Investigation on the mechanism of wear of single crystal diamond tool in nanometric cutting of iron using molecular dynamics (MD) and the development of generalized potential energy surfaces (GPES) base on ab initio calculations
(2009-12)
Scope and Method of Study: Diamond, the hardest of all materials known, undergoes severe wear in the machining of iron. This is because of the strong chemical affinity of iron towards carbon. However, the micro-mechanisms ...