TY - JOUR
T1 - Perspective on Materials Genome®
AU - Liu, Zikui
N1 - Funding Information:
The concept of fundamental building blocks of materials was further strengthened in the project ‘‘Computational Tools for Multicomponent Materials Design’’ funded by the NSF Information Technology Research (ITR) program in 2002 [6]. In this project, the forward scientific simulation shown in Fig. 1 is first divided into four stages, i.e., first-principles calculations, CALPHAD modeling, phase-field simulations, and finite element analysis, and these
Funding Information:
Acknowledgments 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.
PY - 2014/5
Y1 - 2014/5
N2 - 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.
AB - 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.
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U2 - 10.1007/s11434-013-0072-x
DO - 10.1007/s11434-013-0072-x
M3 - Article
AN - SCOPUS:84899976583
SN - 1001-6538
VL - 59
SP - 1619
EP - 1623
JO - Chinese Science Bulletin
JF - Chinese Science Bulletin
IS - 15
ER -