Density Functional Theory-Based Database Development and CALPHAD Automation
暂无分享,去创建一个
[1] David L. Olmsted,et al. Efficient stochastic generation of special quasirandom structures , 2013 .
[2] Zi-kui Liu,et al. Accurate calculations of phonon dispersion in CaF 2 and CeO 2 , 2013 .
[3] M. Lumsden,et al. Phonon lifetime investigation of anharmonicity and thermal conductivity of UO2 by neutron scattering and theory. , 2013, Physical review letters.
[4] M. Cazayous,et al. Lattice dynamics of multiferroic BiFeO3 studied by inelastic x-ray scattering , 2013, Journal of physics. Condensed matter : an Institute of Physics journal.
[5] K. Sugimoto,et al. Phonon softening and dispersion in EuTiO 3 , 2012, 1210.2014.
[6] Shun-Li Shang,et al. First-principles lattice dynamics, thermodynamics, and elasticity of Cr2O3 , 2012 .
[7] S. Shi,et al. Lattice dynamics, thermodynamics and elastic properties of monoclinic Li2CO3 from density functional theory , 2012 .
[8] Shun-Li Shang,et al. Mixed-space approach for calculation of vibration-induced dipole-dipole interactions , 2012 .
[9] N. Spaldin,et al. First-principles prediction of oxygen octahedral rotations in perovskite-structure EuTiO3 , 2012, 1207.6585.
[10] O. Delaire,et al. Anharmonic phonons and magnons in BiFeO3 , 2011, 1110.3873.
[11] Shun-Li Shang,et al. Lattice dynamics, thermodynamics, and bonding strength of lithium-ion battery materials LiMPO4 (M = Mn, Fe, Co, and Ni): a comparative first-principles study , 2012 .
[12] Yi Wang,et al. Phonon dispersions in random alloys: a method based on special quasi-random structure force constants , 2011, Journal of Physics: Condensed Matter.
[13] Qihua Xiong,et al. Phonons in Bi 2 S 3 nanostructures: Raman scattering and first-principles studies , 2011 .
[14] Shun-Li Shang,et al. First-principles study of lattice dynamics and thermodynamics of TiO2 polymorphs. , 2011, Inorganic chemistry.
[15] Shun-Li Shang,et al. First-principles lattice dynamics and heat capacity of BiFeO3 , 2011 .
[16] Yunzhi Wang,et al. Computational modeling of effects of alloying elements on elastic coefficients , 2010 .
[17] S. Shang,et al. A mixed-space approach to first-principles calculations of phonon frequencies for polar materials , 2010, Journal of physics. Condensed matter : an Institute of Physics journal.
[18] Zi-kui Liu,et al. A first-principles approach to finite temperature elastic constants , 2010, Journal of physics. Condensed matter : an Institute of Physics journal.
[19] S. Shang,et al. Thermodynamic fluctuations in magnetic states: Fe3Pt as a prototype , 2009, 0903.4170.
[20] Zi-kui Liu. First-Principles Calculations and CALPHAD Modeling of Thermodynamics , 2009 .
[21] S. Shang,et al. A thermodynamic framework for a system with itinerant-electron magnetism , 2009 .
[22] Shun-Li Shang,et al. Atomic structure of Zr41.2Ti13.8Cu12.5Ni10Be22.5 bulk metallic glass alloy , 2009 .
[23] Long-Qing Chen,et al. Thermodynamics of the Ce ?a transition: Density-functional study , 2008 .
[24] Yi Wang,et al. First-principles study of ternary fcc solution phases from special quasirandom structures , 2007, 0709.2302.
[25] M. Sadowski,et al. Magnetodielectric effect and optic soft mode behaviour in quantum paraelectric EuTiO3 ceramics , 2007, 0706.1882.
[26] Zi-kui Liu,et al. Thermodynamic properties of Al, Ni, NiAl, and Ni3Al from first-principles calculations , 2004 .
[27] Yi Wang,et al. Ab initio lattice stability in comparison with CALPHAD lattice stability , 2004 .