Rigid-ion models for NiO and CoO: comparison between experimental and calculated thermal expansion
Rigid-ion models for NiO and CoO: comparison between experimental and calculated thermal expansion
复制标题
NiO 和 CoO 的刚性离子模型：实验热膨胀与计算热膨胀之间的比较
DOI：
10.1088/0953-8984/3/3/002
复制
发表时间：
1991
期刊：
影响因子：
--
通讯作者：
M. Meyer
中科院分区：
文献类型：
--
作者：
C. Massobrio;M. Meyer
作者建立了NiO和CoO的刚性离子原子间势，并通过计算Schottky和Frenkel缺陷形成能来评估它们的可靠性。然后，他们通过恒温恒压分子动力学模拟研究了零压下晶格参数随温度的变化。所得结果与实验结果吻合得非常好。
The authors developed rigid-ion interatomic potentials for NiO and CoO and assess their reliability by calculating Schottky and Frenkel defect formation energies. Then they studied the variation with temperature in the lattice parameter at zero pressure via constant-temperature constant-pressure molecular dynamics simulations. The agreement obtained with experimental results is remarkably good.