The transition phase and elastic properties of SrS from NaCl structure （B1） to CsCl structure （B2） are investigated by ab initio plane-wave pseudopotential density functional theory method and by the quasi-harmoni...The transition phase and elastic properties of SrS from NaCl structure （B1） to CsCl structure （B2） are investigated by ab initio plane-wave pseudopotential density functional theory method and by the quasi-harmonic Debye model. The transition pressure varies non-linearly with temperature, and the pressure of the mechanical instability increases linearly with increasing temperature. It is shown that the B1 structure SrS is a most elastically anisotropic minerat any pressure. The Debye temperature, the heat capacity, thermal expansion and Gruneisen parameter over a wide range of pressures and temperatures are also obtained.展开更多
First-principle calculations based on density functional theory were used to study the adsorption of atomic sulfur and carbon on the Mg(0001) surface in a wide range of coverages from 1/4 ML(monolayer) to 1 ML. It is ...First-principle calculations based on density functional theory were used to study the adsorption of atomic sulfur and carbon on the Mg(0001) surface in a wide range of coverages from 1/4 ML(monolayer) to 1 ML. It is found that the adsorption of atomic S and C on the high coordinate hollow site is more energetically favorable than that on other adsorption sites. S atom is favorable to be adsorbed at on-surface site and C atom is favorable to be adsorbed at subsurface site. The results suggest that when the coverage increases, the binding energy for S and C atoms will decrease and the interaction between adsorbed atoms tends to be stronger. It indicates that as coverage increases, S-Mg and C-Mg interaction weakens.展开更多
基金National Natural Science Foundation of China under Grant No.10576020
文摘The transition phase and elastic properties of SrS from NaCl structure （B1） to CsCl structure （B2） are investigated by ab initio plane-wave pseudopotential density functional theory method and by the quasi-harmonic Debye model. The transition pressure varies non-linearly with temperature, and the pressure of the mechanical instability increases linearly with increasing temperature. It is shown that the B1 structure SrS is a most elastically anisotropic minerat any pressure. The Debye temperature, the heat capacity, thermal expansion and Gruneisen parameter over a wide range of pressures and temperatures are also obtained.
文摘First-principle calculations based on density functional theory were used to study the adsorption of atomic sulfur and carbon on the Mg(0001) surface in a wide range of coverages from 1/4 ML(monolayer) to 1 ML. It is found that the adsorption of atomic S and C on the high coordinate hollow site is more energetically favorable than that on other adsorption sites. S atom is favorable to be adsorbed at on-surface site and C atom is favorable to be adsorbed at subsurface site. The results suggest that when the coverage increases, the binding energy for S and C atoms will decrease and the interaction between adsorbed atoms tends to be stronger. It indicates that as coverage increases, S-Mg and C-Mg interaction weakens.
