Formation energy calculations are a key process in materials science and help predict the thermodynamic stability of materials. CD ComputaBio provides advanced computational techniques for calculating formation energy, providing researchers and industry experts with accurate and reliable results.

Figure 1. Formation energy. (Peng Q, et al.2019)

Services Items

At CD ComputaBio, we offer a range of formation energy computing services to meet the unique needs of our clients. Our services include：

• Formation energy calculations for materials: Our formation energy calculations provide a comprehensive thermodynamic analysis of a range of materials. We use advanced computational techniques to calculate the formation energy of a specific material system and provide a comprehensive report with all relevant information on electronic and structural properties.
• Defect formation energy calculations: We also offer defect formation energy calculations. Our defect formation energy calculations determine the thermodynamic stability and electronic properties of materials containing defects, such as vacancies, interstitials, etc.
• Reaction Energy Calculations: Our reaction energy calculations provide customers with insight into the energetics and kinetics of chemical reactions. This information is critical for understanding reaction mechanisms and designing new materials with specific functional properties.

System Available

• Bulk formation energy: We can calculate the formation energy of bulk materials, such as metals, semiconductors and insulators. This allows us to understand their thermodynamic stability and predict their properties.
• Surface formation energy: We can calculate the formation energy of surfaces, such as metal and semiconductor surfaces. This help us to study their electronic and chemical properties, such as surface reactivity.
• Interfacial formation energy: We can calculate the formation energy of interfaces, such as metal-semiconductor and metal-polymer interfaces.

Algorithms

Our formation energy calculation methods use advanced computational algorithms that are based on density flooding theory (DFT) and molecular mechanics. These methods allow us to accurately model the interactions between atoms and molecules, which are essential for predicting formation energies. Our formation energy calculation service uses several algorithms, including Gaussian, VASP, quantum enrichment, and CASTEP. these algorithms are chosen based on the properties of the system under investigation.

Deliverables

CD ComputaBio provides customers with comprehensive reports that include all relevant information on the thermodynamic and electronic properties of their material systems. Our reports include detailed analysis and visualization of the results, enabling our customers to gain insight into the energetics and electronic structure of their materials.

Why Choose Us?

CD ComputaBio offers advanced computational methods to calculate formation energies, providing accurate and insightful results for a wide range of materials. Our methods offer significant advantages over experimental methods, including reduced costs, high accuracy, and faster delivery of results. Contact us today to learn more about our formation energy calculation services and how we can help meet your research or industry needs.

Reference

1. Peng Q, Chen N, Huang D, et al. First-Principles Assessment of the Structure and Stability of 15 Intrinsic Point Defects in Zinc-Blende Indium Arsenide. Crystals, 2019, 9(1).