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.

Information on orbital hybridization is very important to understand the structural, physical, and chemical properties of a material. Results of a comparative first-principles study on the behaviours of orbital hybridization in the two-dimensional single-element phases by carbon, silicon, and germanium are presented. From the well-known three-dimensional hexagonal lonsdaleite structure, in which the atoms are in ideal sp3-bonding, the layer spacing along c-axis is gradually stretched to simulate the evolutions of structural and electronic properties from three-dimensional to two-dimensional lattice configurations in the three materials. A turning point of the total system energy due to the sp3 to sp2 transition is observed during this process in carbon. In contrast, no such phenomenon is found in silicon and germanium. The differences in electronic structure and bonding behaviour are further examined through comparative investigation of atomic angular-momentum projected density of states and electronic energy band spectrums of these materials. We demonstrate that the valence electronic orbital in the two-dimensional hexagonal crystals of Si and Ge shows sp3-like behaviour for the partial hybridization of s and pz, which leads to their different lattice configurations to graphene. The role of π-bonds in stabilizing the flat configuration of graphene is also discussed.

We review recent progresses in the theoretical studies on the structural, cohesive, mechanic and thermodynamic aspects of interfaces in solids. The technological developments for these studies are reviewed at first. In the next, we summarize the new achievements in the studies on the cohesive and structural properties of metal/metal, ceramic/metal and semiconductor interfaces by ab initio computations and molecular dynamics simulations. Then, the recent progresses in theoretical studies on the mechanics and thermodynamics of solid interfaces are discussed. Finally, an outlook for the future directions in the research field is proposed.

We studied the energetics of a series of Al–Cu superlattices by means of first-principle total energy calculations using the plane-wave pseudo-potential method. The calculations were based on density functional theory and local density approximation. Based on the results a mechanism for the formation and structure evolution of GP zones in Al–Cu alloys is proposed.

Information on orbital hybridization is very important to understand the structural, physical, and chemical properties of a material. Results of a comparative first-principles study on the behaviours of orbital hybridization in the two-dimensional single-element phases by carbon, silicon, and germanium are presented. From the well-known three-dimensional hexagonal lonsdaleite structure, in which the atoms are in ideal sp3-bonding, the layer spacing along c-axis is gradually stretched to simulate the evolutions of structural and electronic properties from three-dimensional to two-dimensional lattice configurations in the three materials. A turning point of the total system energy due to the sp3 to sp2 transition is observed during this process in carbon. In contrast, no such phenomenon is found in silicon and germanium. The differences in electronic structure and bonding behaviour are further examined through comparative investigation of atomic angular-momentum projected density of states and electronic energy band spectrums of these materials. We demonstrate that the valence electronic orbital in the two-dimensional hexagonal crystals of Si and Ge shows sp3-like behaviour for the partial hybridization of s and pz, which leads to their different lattice configurations to graphene. The role of π-bonds in stabilizing the flat configuration of graphene is also discussed.