[18a-F202-1~10] 1.3 Novel technologies and interdisciplinary engineering

[18a-F202-1] Materials Curations^TM: Formation Enthalpy vs. Materials Properties

〇Michiko Yoshitake¹, Shinjiro Yagyu¹, Toyohiro Chikyow¹ (1.NIMS)

Keywords:physical quantity, relationship, chemical bonding theory

Formation enthalpy is one of the basic phisical quantities, whose data are supplied experimentally for many compounds and which can be calculated easily by first-principles calculation. The quantily is demonstrated to relate with many other physical quantities such as band gap, redox potential and adsorption energy based on chemical bonding theory.