Alkaline-earth metal (Mg) polynitrides at high pressure as possible high-energy materials.
The high-pressure structural evolutionary behaviors of magnesium polynitrides were studied up to 100 GPa using first-principles calculations. Using the unbiased structure searching method, five stable chemical stoichiometries of magnesium polynitrides (MgN, Mg2N3, MgN2, MgN3, and MgN4) were theoretically predicted at high pressures. The predicted MgNxcompounds contain a rich variety of polynitrogen forms ranging from charged molecules (one-dimensional bent molecules N3, planar triangle N4to benzene-like rings N6) to extended polymeric chains (N∞). To the best of our knowledge, this is the first time that stable bent molecules N3, planar triangle N4, and polymeric chains (N∞) were predicted in alkaline-earth metal polynitrides. The decomposition of P1[combining macron]-MgN3and P1[combining macron]-MgN4are expected to be highly exothermic, releasing an energy of approximately 2.83 kJ g-1and 2.01 kJ g-1, respectively. Furthermore, P1[combining macron]-MgN4can be synthesized at several GPa. The results of the present study suggest that it is possible to obtain energetic polynitrogen in main-group nitrides under high pressure.
State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun, 130012, People's Republic of China. cuitian@jlu.edu.cn.
Shuli
S
Wei
State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun, 130012, People's Republic of China. cuitian@jlu.edu.cn.
Da
http://orcid.org/0000-0002-0041-9181
D
Li
State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun, 130012, People's Republic of China. cuitian@jlu.edu.cn.
Zhao
Z
Liu
State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun, 130012, People's Republic of China. cuitian@jlu.edu.cn.
Xin
X
Li
State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun, 130012, People's Republic of China. cuitian@jlu.edu.cn.
Fubo
F
Tian
State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun, 130012, People's Republic of China. cuitian@jlu.edu.cn.
Defang
D
Duan
State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun, 130012, People's Republic of China. cuitian@jlu.edu.cn.
Bingbing
B
Liu
State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun, 130012, People's Republic of China. cuitian@jlu.edu.cn.
Tian
http://orcid.org/0000-0002-9664-848X
T
Cui