Title : Computational materials engineering and nanotechnology (Zn and ZnS nanowires): Fundamentals of redefining materials discovery in the information era
Abstract:
The rapid evolution of computational methodologies is reshaping the foundations of materials science and engineering. Beyond conventional experimentation, computer-assisted modeling and simulation now play a pivotal role at the nanoscale, expediting the identification of novel materials and enabling the deliberate design of advanced, high-performance systems.
This presentation emphasizes the growing importance of computational materials engineering in advancing nanotechnology. Cutting-edge approaches, including quantum mechanics, molecular dynamics, and machine learning, offer predictive capabilities at the atomic scale while also providing pathways toward sustainable and efficient materials development.
To illustrate these concepts, we will present our recent investigations on ZnO and ZnS nanowires. Their distinctive mechanical and optical characteristics have inspired extensive research into elasticity, plasticity, fatigue, and fracture, employing both simulations and laboratory techniques. Such insights are essential for evaluating the reliability and durability of nanoscale devices. Furthermore, optical responses to mechanical strain remain insufficiently explored, motivating additional computational studies using tools such as LAMMPS and STACK.
In addition to these case studies, the presentation will also address:
- Definition of nanowires and concepts
- Application areas across electronics, photonics, and energy systems
- Comparative analysis of metallic versus semiconducting nanowires
- Synergistic applications that integrate mechanical and optical functionalities
- Production methods combining experimental synthesis and scalable fabrication techniques
- Computational methods for predictive modeling and simulation
- Challenges and future directions, highlighting sustainability, reliability, and digital transformation in materials design
By integrating fundamental principles with digital innovation, this work demonstrates how computational strategies are redefining materials discovery in the information era, shaping the trajectory of both academic inquiry and industrial applications.
Keywords: Nano technology, computational materials engineering,
