The US President Obama launched the Materials Genome Initiative on June 24,2011,aimed at speeding up the pace of discovering,developing,manufacturing,and deploying advanced materials by at least twice as fast as is po...The US President Obama launched the Materials Genome Initiative on June 24,2011,aimed at speeding up the pace of discovering,developing,manufacturing,and deploying advanced materials by at least twice as fast as is possible at present,at a fraction of the cost with the help of existing advanced computer technology.According to the authors’understanding to the event,this article will first give a brief discussion on the origin of material genome,its scientific implication,research significance,and the far-reaching influence of materials genome study to the developments of materials science and human society.Then,the subsequent contents will introduce the research progresses of the related works carried out by the authors’research group over the last decade,on the first-principles studies of crystalline materials genome.The highlights are focused on the method implementations for configuration optimization of lattice structure,first-principles calculations of various physical parameters on elastic,electronic,dielectric,and thermodynamic properties,and simulations of phase transition and particle transport in solids.The technical details for extending these methods to low-dimensional crystalline materials are also discussed.The article concludes with an outlook on the prospect of materials genome research.展开更多
Polyhedral shapes can be found in crystalline materials ranging from macroscopic natural mineral solids to microscopic or nanoscopic particles. These shapes originate from the crystallographic properties of the consti...Polyhedral shapes can be found in crystalline materials ranging from macroscopic natural mineral solids to microscopic or nanoscopic particles. These shapes originate from the crystallographic properties of the constituting material, and the outer shape depends on several unique habit planes. In this study, polyhedral crystal growth was simulated considering the surface energy and crystallographic characteristics. A series of polyhedrons, including cube, truncated hexahedron, cuboctahedron, truncated octahedron, and regular octahedron, was targeted. First, the polyhedron’s static surface energy and dynamic energy variation during crystal growth were computed. Then, the crystal-growth process was simulated based on the energy minimization policy. Interestingly, when the simulation began with truncated hexahedral nucleus, the shape changed to a cuboctahedron;however, a certain type of truncated octahedron was obtained when starting with different types of truncated octahedrons. In addition, once converged cuboctahedron abruptly changed the shape to a truncated octahedron as the crystal became larger. These results were supported by the static and dynamic energy curves. Furthermore, the method was applied to different materials by assuming virtual parameters, yielding various morphologies.展开更多
基金supported by the National Basic Research Program of China(2006CB605103,2011CB606403)the National Natural Science Foundation of China(50072035,50472085,51071149)
文摘The US President Obama launched the Materials Genome Initiative on June 24,2011,aimed at speeding up the pace of discovering,developing,manufacturing,and deploying advanced materials by at least twice as fast as is possible at present,at a fraction of the cost with the help of existing advanced computer technology.According to the authors’understanding to the event,this article will first give a brief discussion on the origin of material genome,its scientific implication,research significance,and the far-reaching influence of materials genome study to the developments of materials science and human society.Then,the subsequent contents will introduce the research progresses of the related works carried out by the authors’research group over the last decade,on the first-principles studies of crystalline materials genome.The highlights are focused on the method implementations for configuration optimization of lattice structure,first-principles calculations of various physical parameters on elastic,electronic,dielectric,and thermodynamic properties,and simulations of phase transition and particle transport in solids.The technical details for extending these methods to low-dimensional crystalline materials are also discussed.The article concludes with an outlook on the prospect of materials genome research.
文摘Polyhedral shapes can be found in crystalline materials ranging from macroscopic natural mineral solids to microscopic or nanoscopic particles. These shapes originate from the crystallographic properties of the constituting material, and the outer shape depends on several unique habit planes. In this study, polyhedral crystal growth was simulated considering the surface energy and crystallographic characteristics. A series of polyhedrons, including cube, truncated hexahedron, cuboctahedron, truncated octahedron, and regular octahedron, was targeted. First, the polyhedron’s static surface energy and dynamic energy variation during crystal growth were computed. Then, the crystal-growth process was simulated based on the energy minimization policy. Interestingly, when the simulation began with truncated hexahedral nucleus, the shape changed to a cuboctahedron;however, a certain type of truncated octahedron was obtained when starting with different types of truncated octahedrons. In addition, once converged cuboctahedron abruptly changed the shape to a truncated octahedron as the crystal became larger. These results were supported by the static and dynamic energy curves. Furthermore, the method was applied to different materials by assuming virtual parameters, yielding various morphologies.
