| Perspective on Materials Genome~ |
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| 作者姓名： | Zikui Liu |
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| 作者单位： | Department of Materials Science and Engineering, The Pennsylvania State University, University Park |
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| 基金项目： | 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);the Office of Navy Research Office(N0014-07-1-0638) |
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| 摘 要： | 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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| 关 键 词： | 基因组 材料 动力学数据库 能量函数 物料流动 晶体结构 构型熵 迁移率 |
Perspective on Materials Genome® |
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| Zikui Liu.Perspective on Materials Genome?[J].Chinese Science Bulletin,2014,59(15):1619-1623. |
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| Authors: | Zikui Liu |
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| Institution: | 1. Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA, 16802, USA
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| Abstract: | 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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| Keywords: | Materials genome CALPHAD ~Microstate configurational entropy First-principlescalculations Negative thermal expansion ESPEI |
| 本文献已被 CNKI 维普 SpringerLink 等数据库收录！ |
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