About this Abstract |
| Meeting |
MS&T24: Materials Science & Technology
|
| Symposium
|
Preceramic Polymers; Synthesis, Processing, Modeling, and Derived Ceramics
|
| Presentation Title |
Polymer Derived Ceramics: An Evolutionary Algorithm Driven Classical Molecular Dynamics |
| Author(s) |
Mohammed Belhadj Larbi |
| On-Site Speaker (Planned) |
Mohammed Belhadj Larbi |
| Abstract Scope |
Modeling amorphous materials has many challenges, and for amorphous molecular solids the challenges are compounded. We propose a novel fully automated methodology for modeling this class of materials and here we focus on polymer derived ceramics (PDCs) drawn from within H/B/C/N/O/Si phase space that are grown as thin films via plasma-enhanced chemical vapor deposition. We specifically illustrate our process by producing models of amorphous hydrogenated silicon carbonitride (a-SiCN:H), and calculate the radial pair distribution function and the total energy. The core of our method lies in the integration of an evolutionary algorithm with classical molecular dynamics simulations that parameterize the bonding process to generate targeted structural models.
Our method does not require an accurate interatomic potential and can mass produce models with a vast range of stoichiometries, which enables the systematic exploration of diverse structural configurations for a more comprehensive investigation of structure-property relationships. |