A combined 3D-atomic/nanoscale comprehension and <i>ab initio</i> computation of iron carbide structures tailored in Q&P steels <i>via</i> Si alloying
Sumit Ghosh, Khushboo Rakha, Assa Aravindh Sasikala Devi, Shahriar Reza, Sakari Pallaspuro, Mahesh C. Somani, Marko Huttula, Jukka Kömi
Abstract
(density functional theory, DFT) computation and a similar probability of formation/thermodynamic stability were obtained. With an increase in Si concentration, the cohesive energy decreased when Si atoms occupied C positions, indicating decreasing stability. Overall, the thermodynamic prediction was in accord with the HR-TEM and 3D-APT results.
Topics & Concepts
CarbideMaterials scienceAb initioWork (physics)PrecipitationThermodynamicsMetallurgyChemical physicsChemistryPhysicsMeteorologyOrganic chemistryMicrostructure and Mechanical Properties of SteelsMetal Alloys Wear and PropertiesAdvanced Materials Characterization Techniques