Atomistic potentials for cupric element and cupric oxide are derived based on the analytical bond-order scheme that was presented by Brenner [Brenner D W, Erratum： Empirical potential for hydrocarbons for use in simu...Atomistic potentials for cupric element and cupric oxide are derived based on the analytical bond-order scheme that was presented by Brenner [Brenner D W, Erratum： Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films, Phys. Rev. B 1992, 46 1948]. In this paper, for the pure cupric element, the energy and structural parameters for several bulk phases as well as dimmer structure are well reproduced. The reference data are taken from our density functional theory calculations and the available experiments. The model potential also provides a good description of the bulk properties of various solid structures of cupric oxide compound structures, including cohesive energies, lattice parameters, and elastic constants.展开更多
The point defects and their related physical properties in L10 FePt are investigated by molecular dynamics simulations based on an analytic bond-order potential. The calculated results agree well with the experimental...The point defects and their related physical properties in L10 FePt are investigated by molecular dynamics simulations based on an analytic bond-order potential. The calculated results agree well with the experimental value, indicating that the analytic bond-order potential is suitable to describe the structural properties and surface energies of the FePt alloy in the L10 phase. However, the calculated vacancy formation energy of an Fe atom is higher than that of a Pt atom, which disagrees with some other previously calculated results. This result indicates that the analytic bond-order potential is unable to describe the related point defect properties. The analytic bond-order potential needs to be modified in order to study these defect properties of an FePt alloy.展开更多
基金Project supported by the Doctoral Program of Higher Education of China(Grant No.20111415120002)the National Natural Science Foundation of China(Grant Nos.11204199,61178067,and 51135007)+1 种基金the Program for the Outstanding Innovative Teams of Higher Learning Institutions of Shanxi Province,Chinathe Youth Foundation of Taiyuan University of Science and Technology,China(Grant No.20113020)
文摘Atomistic potentials for cupric element and cupric oxide are derived based on the analytical bond-order scheme that was presented by Brenner [Brenner D W, Erratum： Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films, Phys. Rev. B 1992, 46 1948]. In this paper, for the pure cupric element, the energy and structural parameters for several bulk phases as well as dimmer structure are well reproduced. The reference data are taken from our density functional theory calculations and the available experiments. The model potential also provides a good description of the bulk properties of various solid structures of cupric oxide compound structures, including cohesive energies, lattice parameters, and elastic constants.
基金The project supported in part by National Natural Science Foundation of China and the Natural Science Foundation of Zhejiang Province of China. We acknowledge useful discussions with X. Feng, T. Xiang, and Y. Yu.
基金Supported by the National Natural Science Foundation of China under Grant No.11047160the National Basic Research Program of China under Grant No.2009CB939901the Foundation of Tianjin Polytechnic University under Grant No.029289
基金supported by the National Natural Science Foundation of China (Grant No. 50971011)the Beijing Natural Science Foundation (Grant No. 1102025)the Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20091102110038)
文摘The point defects and their related physical properties in L10 FePt are investigated by molecular dynamics simulations based on an analytic bond-order potential. The calculated results agree well with the experimental value, indicating that the analytic bond-order potential is suitable to describe the structural properties and surface energies of the FePt alloy in the L10 phase. However, the calculated vacancy formation energy of an Fe atom is higher than that of a Pt atom, which disagrees with some other previously calculated results. This result indicates that the analytic bond-order potential is unable to describe the related point defect properties. The analytic bond-order potential needs to be modified in order to study these defect properties of an FePt alloy.
