TY - JOUR
T1 - Structural stability of the solid hydrogen structures by first principles under 60~160 GPa
AU - Yin, Yan Hua
AU - Sun, Mei
AU - Pang, Zhi Kang
N1 - Publisher Copyright:
© 2017, Editorial Department of Transaction of Beijing Institute of Technology. All right reserved.
PY - 2017/2/1
Y1 - 2017/2/1
N2 - To research the structural stability of the solid hydrogen structures, the thermodynamic and dynamic properties of the solid hydrogen structures of II phase P63/m, P21/c, P63/mmc, Pca21 and III phase C2/c were calculated by first-principles calculations under 60~160 GPa. The results suggest that that only P63/m, C2/c and Pca21 are competitive structures. The Pca21, P63/m, and C2/c structures can stably exist in the pressure range 60~78, 78~90 GPa, and 116~160 GPa, respectively.
AB - To research the structural stability of the solid hydrogen structures, the thermodynamic and dynamic properties of the solid hydrogen structures of II phase P63/m, P21/c, P63/mmc, Pca21 and III phase C2/c were calculated by first-principles calculations under 60~160 GPa. The results suggest that that only P63/m, C2/c and Pca21 are competitive structures. The Pca21, P63/m, and C2/c structures can stably exist in the pressure range 60~78, 78~90 GPa, and 116~160 GPa, respectively.
KW - Dynamic stability
KW - First principles
KW - Solid hydrogen
KW - Thermodynamic stability
UR - http://www.scopus.com/inward/record.url?scp=85018416991&partnerID=8YFLogxK
U2 - 10.15918/j.tbit1001-0645.2017.02.019
DO - 10.15918/j.tbit1001-0645.2017.02.019
M3 - Article
AN - SCOPUS:85018416991
SN - 1001-0645
VL - 37
SP - 212
EP - 215
JO - Beijing Ligong Daxue Xuebao/Transaction of Beijing Institute of Technology
JF - Beijing Ligong Daxue Xuebao/Transaction of Beijing Institute of Technology
IS - 2
ER -