Characterizing the ZrC(111)/c-ZrO₂(111) Hetero-Ceramic Interface: First Principles DFT and Atomistic Thermodynamic Modeling.

ABSTRACT: The mechanical and physical properties of zirconium carbide (ZrC) are limited to its ability to deteriorate in oxidizing environments. Low refractory oxides are typically formed as layers on ZrC surfaces when exposed to the slightest concentrations of oxygen. However, this carbide has a wide range of applications in nuclear reactor lines and nozzle flaps in the aerospace industry, just to name a few. To develop mechanically strong and oxygen-resistant ZrC materials, the need for studying and characterizing the oxidized layers, with emphasis on the interfacial structure between ZrC and the oxidized phases, cannot be understated. In this paper, the ZrC(111)//c-ZrO₂ (111) interface was studied by both finite temperature molecular dynamic simulation and DFT. The interfacial m

SUBMITTER: Osei-Agyemang E 

PROVIDER: S-EPMC9100914 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature