Perspective on Materials Genome®
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The author’s perspective on Materials Genome® is presented in this paper through several related projects. Current thermodynamic and kinetic databases of multicomponent materials consist of Gibbs energy functions and atomic mobility of individual phases as functions of temperature, composition, and sometimes pressure, i.e., with the individual phases based on crystal structures as the genome (building blocks) of materials. It is articulated that if an individual phase has its internal configurations, such as magnetic spin configurations and ferroelectric polarization, change significantly with respect to temperature, stress, and magnetic and electric fields, then those individual configurations instead should be considered as the genome of the individual phase. The “mutation” of an individual phase is governed by the entropy of mixing among the individual stable and metastable configurations, named as microstate configurational entropy, and responsible to anomalies in individual phases. Our ability to tailor the properties of those individual configurations as a function of compositions is the key for the design of materials.
KeywordsMaterials genome CALPHAD Microstate configurational entropy First-principles calculations Negative thermal expansion ESPEI
This work was supported by the National Science Foundation (DMR-1006557), the National Energy Technology Lab (2010-SC-RES-30033026), the Army Research Lab (W911NF-08-2-0064), and the Office of Navy Research Office (N0014-07-1-0638). The author gratefully acknowledges collaborations with many scientists, research associates, postdoctoral fellows, and graduate students in the past as evidenced in the references cited.
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