Development of Novel Materials through Computational Materials Design (CMD^®)

Abstract

COMPUTATIONAL MATERIALS DESIGN (CMD®) has been proven to be a powerful tool to develop novel materials that suites the necessities of modern technological advancement. In this article, the development of CMD® through time will be discussed as exemplified by different quantum calculations that served as a benchmark for materials design. Some relevant findings and applications that have been fully realized with the aid of methodologies incorporated in CMD® will also be discussed.

Surface Facet Effect on the Adsorption of Iodine and Astatine on Gold Surface

“…Computational Materials Design (CMD ® ) is central to the design phase due to its approach from the theoretical perspective [9]. The development of CMD ® is based on accepted theories in physics and chemistry to explain obtained results and create a model to predict and recommend a future direction to be taken.…”

Computational materials design®: Realization of the switching mechanism in RRAM

“…The significance of the CMD ® process has been getting recognition in the materials design process. Through this, many basic understanding of elementary processes have been unraveled, and novel materials have been developed [2]. Among the many topics of investigation undergone by our group is on the understanding of the switching mechanism in one of the most promising memory devices, resistance random access memory (RRAM) devices, which will be discussed in the succeeding sections.…”