Theoretical study on thin-film formation by parallel molecular dynamics simulation

Chemical vapor deposition is gradually emphasized as one promising method of nanomaterial formation. Such growth mechanism has been mainly investigated on basis of experiment. Due to large cost of experiment and low level of current measurement, the comprehension about effect of formation condition on properties of nanomaterial is limited in qualitative manner. Two quantitative items: adhesion between cluster and substrate, and degree of epitaxial growth were proposed to evaluate the property of thin film. In this simulation, three different cluster sizes of 203, 653, 1563 atoms with different velocities (0, 10, 100, 1000, 3000 m/s) were deposited on Cu (0 0 1) substrate whose temperature was set between 300 and 1000 K. Within one velocity range, not only the speed of epitaxial growth and adhesion of thin film were enhanced, but also the degree of epitaxy increased with velocity increasing. Moreover, the epitaxial growth became well as the temperature of substrate was raised within a certain range, and the degree of epitaxy of small cluster was larger than larger cluster. The results indicated that the property of thin film could be controlled if the effect of situations of process was made clear.