We studied interfacial behavior of coherent NiAl intermetallic layers on compound semiconductor heterostructures qualitatively via computer simulations using the embedded atom method. From the static simulations, a tentative model structure at the interface between the NiAl (CsCl type) and zincblende structure is proposed. The real time epitaxial growth simulations using the molecular dynamics technique show the effects of various parameters on the growth sequence along with other interesting results like surface diffusion and melting.