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The elastic properties of the β-HMX under an extra pressure are studied from density functional theory calculations using the projector augmented wave method. The calculated bulk modulus and shear modulus under zero pressure are 12.7 GPa and 4.4 GPa which are in good agreement with the available experimental results. A detailed analysis of the pressure-dependent stiffness tensor shows that the bulk modulus and shear modulus both increase as the pressure increases. As the pressure goes up to 7 GPa, the lattice is unstable along the direction of the shear strain. This result agrees well with the results of Raman scattering experiment.
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Keywords:
- β-HMX /
- elastic constants /
- first principle /
- electronic structure
[1] Terry R G, Alphonse P 1980 LASL Explosive Property Data (Berkerly: University of California Press)
[2] Sikder A K, Sikder N 2004 J. Hazard. Mater. A112 1
[3] Teipel U (translated by Ou Y X) 2009 Energetic Materials (Beijing: National Defense Industry Press) (in Chinese) [U. Teipel 编(欧育湘译) 2009 含能材料 (北京:国防工业出版社)]
[4] Cady H H, Larson A C, Cromer D T 1963 Acta Cryst. 16 617
[5] Choi C S, Boutin H P 1970 Acta Cryst. B 26 1235
[6] Cobbledick R E, Small R W H 1974 Acta Cryst. B 30 1918
[7] Stevens L L, Eckhardt C J 2005 J. Chem. Phys. 122 174701
[8] Long Y, Chen J, Liu Y G, Nie F D, Sun J S 2010 J. Phys.: Condens. Matter 22 185404
[9] Bedrov D, Smith G D, Sewell T D 2008 Chem. Phys. Lett. 324 64
[10] Sewell T D, Menikoff R, Bedrov D, Smith G D 2003 J. Chem. Phys. 119 7417
[11] Bedrov D, Smith G D, Sewell T D 2000 J. Chem. Phys. 112 7203
[12] Xiao J J, Fang G Y, Ji G F, Xiao H M 2004 Chin. Sci. Bull. 49 2520 (in Chinese) [肖继军, 方国勇, 姬广富, 肖鹤鸣 2004 科学通报 49 2520]
[13] Zaug J M 1998 Proceedings of the Eleventh International Detonation Symposium Snowmass Village, USA, August 31-September 4, 1998 p498
[14] Marmier A, Lethbridge Z A D, Walton R I, Smith C W, Parker S C, Evans K E 2010 Comp. Phys. Comm. 181 2102
[15] Blöchl P E 1994 Phys. Rev. B 50 17953
[16] Kresse G, Joubert J 1999 Phys. Rev. B 59 1758
[17] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[18] Sun B, Winey J M, Gupta Y M, Hooks D E 2009 J. Appl. Phys. 106 053505
[19] Yoo C S, Cynn H 1999 J. Chem. Phys. 111 10229
[20] Olinger B, Roof B, Cady H 1978 Proceedings of Du Symposium International sur le Comportement des Milieux Denses Sous Hautes Pressions Dynamiques Paris, France, 1978 p3
[21] Bohn M, Huang K 1989 Dynamical Theory of Crystal Lattices (Beijing: Peking University Press) p149 (in Chinese) [M. 玻恩, 黄昆 1989 晶格动力学理论 (北京:北京大学出版社) 第149页]
[22] Dick J J, Ritchie J P 1994 J. Appl. Phys. 76 2796
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[1] Terry R G, Alphonse P 1980 LASL Explosive Property Data (Berkerly: University of California Press)
[2] Sikder A K, Sikder N 2004 J. Hazard. Mater. A112 1
[3] Teipel U (translated by Ou Y X) 2009 Energetic Materials (Beijing: National Defense Industry Press) (in Chinese) [U. Teipel 编(欧育湘译) 2009 含能材料 (北京:国防工业出版社)]
[4] Cady H H, Larson A C, Cromer D T 1963 Acta Cryst. 16 617
[5] Choi C S, Boutin H P 1970 Acta Cryst. B 26 1235
[6] Cobbledick R E, Small R W H 1974 Acta Cryst. B 30 1918
[7] Stevens L L, Eckhardt C J 2005 J. Chem. Phys. 122 174701
[8] Long Y, Chen J, Liu Y G, Nie F D, Sun J S 2010 J. Phys.: Condens. Matter 22 185404
[9] Bedrov D, Smith G D, Sewell T D 2008 Chem. Phys. Lett. 324 64
[10] Sewell T D, Menikoff R, Bedrov D, Smith G D 2003 J. Chem. Phys. 119 7417
[11] Bedrov D, Smith G D, Sewell T D 2000 J. Chem. Phys. 112 7203
[12] Xiao J J, Fang G Y, Ji G F, Xiao H M 2004 Chin. Sci. Bull. 49 2520 (in Chinese) [肖继军, 方国勇, 姬广富, 肖鹤鸣 2004 科学通报 49 2520]
[13] Zaug J M 1998 Proceedings of the Eleventh International Detonation Symposium Snowmass Village, USA, August 31-September 4, 1998 p498
[14] Marmier A, Lethbridge Z A D, Walton R I, Smith C W, Parker S C, Evans K E 2010 Comp. Phys. Comm. 181 2102
[15] Blöchl P E 1994 Phys. Rev. B 50 17953
[16] Kresse G, Joubert J 1999 Phys. Rev. B 59 1758
[17] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[18] Sun B, Winey J M, Gupta Y M, Hooks D E 2009 J. Appl. Phys. 106 053505
[19] Yoo C S, Cynn H 1999 J. Chem. Phys. 111 10229
[20] Olinger B, Roof B, Cady H 1978 Proceedings of Du Symposium International sur le Comportement des Milieux Denses Sous Hautes Pressions Dynamiques Paris, France, 1978 p3
[21] Bohn M, Huang K 1989 Dynamical Theory of Crystal Lattices (Beijing: Peking University Press) p149 (in Chinese) [M. 玻恩, 黄昆 1989 晶格动力学理论 (北京:北京大学出版社) 第149页]
[22] Dick J J, Ritchie J P 1994 J. Appl. Phys. 76 2796
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