Computational materials engineering and nanotechnology: The transformative impact of the digital age on materials science

Emerging computational techniques are revolutionizing the field of materials science and engineering. Complementing traditional experimental processes, computer-aided modeling and simulations are also important for materials at the nanoscale, accelerating their discovery and enabling the design of a new generation of high-performance materials.

In this presentation, we will discuss the contributions of computational materials engineering to nanotechnology. We will discuss how advanced techniques such as quantum mechanics, molecular dynamics and machine learning help to predict material properties at the atomic level. We will also assess future research directions, addressing the potential of computational methods to enable sustainability and efficiency in materials design.

While the development of nanomaterials is becoming more predictable and optimizable thanks to computational approaches, the far-reaching impact of these technologies on industry and academia is becoming increasingly evident. The presentation aims to highlight the importance of digital transformation in materials science by analyzing the current state and future opportunities of this field.

In the present work, as an illustration, we will mention our recent work on ZnO and ZnS nanowires.  ZnO and ZnS nanowires have remarkable properties and great potential that make them suitable for applications in optoelectronic devices; therefore, a large number of studies have been attracted towards these nanowires. In recent years, although a number of studies have focused on the mechanical properties of nanomaterials, few researchers have investigated the relationship between the mechanical and optical properties of ZnO and ZnS nanowires. In this research, we focus on solving the problems by combining LAMMPS and STACK simulations on the basis of easy method and accuracy of results combined with low cost. The results obtained here can be considered for their potential applications in the field of semiconductor devices. As with the investigation of existing software to solve mechanical and optical problems, it will be seen how existing software can be utilized to study other materials or properties. Also, information will be gained on how various parameters will affect the relevant properties and performance of the selected materials.

Dr. Hakan Ates, Professor, was born in Ankara in 1971. He has been working for Gazi University, Department Metallurgical and Materials Engineering. He is an international welding engineer (IWE), and international welding inspector (comprehensive level IWI-C). He was also vice manager of the Gazi KABTEM application and research center. He has memberships to TPMA (Turkish Powder Metallurgy Association) and KATED (Welding Technology Society). In 2014-2015, he performed his postdoctoral studies on Silicon nanoparticles and silicon nanowires at UIUC. He worked as a researcher and executive in different projects. He has many papers on powder metallurgy and welding engineering and processes, additive manufacturing, nanomaterials, and thin films and so on.