Baotian Wang

First-principles LDA+U and GGA+U study of neptunium dioxide (2009)

Wang, Baotian, Shi, Hongliang, Li, Weidong, Zhang, Ping

We have performed a systematic first-principles investigation to calculate the electronic structures, mechanical properties, and phonon dispersion curves of NpO$_{2}$. The local density...

Molecular dynamics study of hcp/fcc nucleation and growth in bcc iron driven by uniaxial strain (2009)

Wang, Baotian, Shao, Jianli, Zhang, Guangcai, Li, Weidong, Zhang, Ping

Molecular dynamics simulations are performed to investigate the structural phase transition in body-centered cubic (bcc) single crystal iron under high strain rate loading. We study the nucleation...

First-principles study of ground state properties and high pressure behavior of ThO2 (2009)

Wang, Baotian, Shi, Hongliang, Li, Weidong, Zhang, Ping

The mechanical properties, electronic structure and phonon dispersion of ground state ThO$_{2}$ as well as the structure behavior up to 240 GPa are studied by using first-principles...