Citation: DING Ying-Chun, XIAO Bing. Electronic Structure, Mechanical Properties and Intrinsic Hardness of a New Superhard Material BeP₂N₄[J]. Acta Physico-Chimica Sinica, ;2011, 27(07): 1621-1632. doi: 10.3866/PKU.WHXB20110730 shu

Electronic Structure, Mechanical Properties and Intrinsic Hardness of a New Superhard Material BeP₂N₄

DING Ying-Chun ^1, ,
XIAO Bing ²

1.
1. College of Optoelectronics technology, Chengdu University of Information Technology, Chengdu 610225, P. R. China;
2. Department of Physics and Engineering Physics, School of Science and Engineering, Tulane University, New Orleans, Louisiana, 70118, USA

Received Date: 29 March 2011
Available Online: 1 June 2011

First-principles calculations were carried out to investigate the crystal structures, band structure, density of states, partial densities of states, Mulliken population and elastic properties of two BeP₂N₄ polymorphs namely phenakite and spinel. The generalized gradient approximation (GGA) and local density approximation (LDA) were used. The calculated results agree well with the experimental data and other theoretical calculations. The electronic structures of BeP₂N₄ indicate that they are insulators with wide bandgaps. The mechanical moduli of the spinel structure are larger than that of phenakite. The hardness of the two polymorphs was evaluated based on the methods proposed by Sung and Gao et al. Although the bulk modulus of phenakite is small the results indicate that it is a relatively hard material. On the other hand, the spinel structure is a super hard phase. When the pressure increases the phenakite structure gradually becomes malleable. The calculated GGA transition pressure from phenakite to spinel is 14 GPa, which is smaller than the predicted value of 24 GPa.
- First-principles,
- Electronic structure,
- Mechanical property,
- Intrinsic hardness
1. [1]
  
  (1) Solozhenko, V. L.; Andrault, D.; Fiquet, G.; Mezouar, M.; Rubie, D. C. Appl. Phys. Lett. 2001, 78, 2228.
2. [2]
  (2) Zhao, Y.; He, D.W.; Daemen, L. L.; Shen, T. D.; Schwarz, R. B.; Zhu, Y.; Bish, D. L.; Huang, J.; Zhang, J.; Shen, G.; Qian, J.; Zerda, T.W. J. Mater. Res. 2002, 17, 3139.
3. [3]
  (3) Zerr, A.; Miehe, G.; Serghiou, G.; Schwarz, M.; Kroke, E.; Riedel, R.; Fuess, H.; Kroll, P.; Boehler, R. Nature 1999, 400, 340.
4. [4]
  (4) Jiang, J. Z.; Kragh, F.; Frost, D. J.; Stahl, K.; Lindelov, H. J. Phys: Condens Mater. 2001, 13, L515.
5. [5]
  (5) Kroke, E. Angew. Chem. Int. Edit. 2002, 41, 77.
6. [6]
  (6) Leinenweber, K.; O'Keeffe, M.; Somayazulu, M.; Hubert, H.; McMillan, P. F.;Wolf, G. H. Chem. Eur. J. 1999, 5, 3076.
7. [7]
  (7) Serghiou, G.; Miehe, G.; Tschauner, O.; Zerr, A.; Boehler, R. J. Chem. Phys. 1999, 111, 4659.
8. [8]
  (8) Scotti, N.; Kockelmann,W.; Senker, J.; Trassel, S.; Jacobs, H. Z. Anorg. Allg. Chem. 1999, 625, 1435.
9. [9]
  (9) Shemkunas, M. P.;Wolf, G. H.; Leinenweber, K.; Petuskey,W. T. J. Am. Ceram. Soc. 2002, 85, 101.
10. [10]
  (10) Zerr, A.; Miehe, G.; Riedel, R. Nat. Mater. 2003, 2, 185.
11. [11]
  (11) Gre r, Y. E.; Sanloup, C.; Somayazulu, M.; Badro, J.; Fiquet, G.; Mao, H. K.; Hemley, R. J. Nat. Mater. 2004, 3, 294.
12. [12]
  (12) Corwhurst, J. C.; ncharov, A. F.; Sadigh, B.; Evans, C. L.; Morral, P. G.; Ferreira, J. L.; Nelson, A. J. Science 2006, 311, 1275.
13. [13]
  (13) Karau, F.W.; Seyfarth, L.; Oeckler, O.; Senker, J.; Schnick,W. Chem. Eur. J. 2007, 13, 6841.
14. [14]
  (14) Karau, F.W.; Schnick,W. Z. Anorg. Allg. Chem. 2006, 632, 231.
15. [15]
  (15) Ma, Y. M.; Eremets, M.; Oganov, A. R.; Xie, Y.; Trojan, I.; Medvedev, S.; Lyakhov, A. O.; Valle, M.; Prakapenka, A. V. Nature 2009, 458, 182.
16. [16]
  (16) Li, Q.;Wang, M.; Oganov, A. R.; Cui, T.; Ma, Y. M.; Zou, G. T. J. Appl. Phys. 2009, 105, 053514.
17. [17]
  (17) Xia, Y.; Li, Q.; Ma, Y. M. Comp. Mater. Sci. 2010, 49, S76.
18. [18]
  (18) Wang, H. B.; Li, Q.;Wang, H.; Liu, H. Y.; Cui, T.; Ma, Y. M. J. Phys. Chem. C 2010, 114, 8609.
19. [19]
  (19) Pucher, F. J.; Römer, S. R.; Karau, F.W.; Schnick,W. Chem. Eur. J. 2010, 16, 7208.
20. [20]
  (20) Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
21. [21]
  (21) Perdew, J. P.;Wang, Y. Phy. Rev. B 1992, 46, 12947.
22. [22]
  (22) Brich, F. J. Geophys. Res. 1978, 83, 1257.
23. [23]
  (23) Xiao, B.; Xing, J. D.; Feng, J.; Li, Y. F.; Zhou, C. T.; Xie, X. J.; Chen, Y. H. Physica B 2008, 403, 2273.
24. [24]
  (24) Feng, J.; Chen, J. C.; Xiao, B.; Zhou, C. T.; Hong, Z. J.; Zhou, R. Physica B 2009, 404, 246.
25. [25]
  (25) Hamann, D. R. Phys. Rev. Lett. 1996, 76, 660.
26. [26]
  (26) Zupan, A.; Blaha, P.; Schwarz, K.; Perdew, J. P. Phys. Rev. B 1998, 58, 11266.
27. [27]
  (27) Patil, S. K. R.; Khare, S. V.; Tuttle, B. R.; Bording, J. K.; Kodambaka, S. Phys. Rev. B 2006, 73, 104118.
28. [28]
  (28) Wu, Z. J.; Zhao, E. J.; Xiang, H. P.; Hao, X. F.; Liu, X. J.; Meng, J. Phys. Rev. B 2007, 76, 054115.
29. [29]
  (29) Hou, Y. Q.; Zhang, X. D.; Jiang, Z. Y. Acta Phys. Sin. 2010, 59, 5667. [侯榆青, 张小东, 姜振益. 物理学报, 2010, 59, 5667.]
30. [30]
  (30) Zhao, J. J.;Winey, J. M.; Gupta, Y. M. Phys. Rev. B 2007, 75, 094105.
31. [31]
  (31) Reuss, A. Z. Angew. Math. Mech. 1929, 9, 49.
32. [32]
  (32) Hill, R. Proc. Phys. Soc. 1952, 65, 349.
33. [33]
  (33) Zerr, A.; Kempf, M.; Schwarz, M.; Kroke, E.; Gǒken, M.; Riedel, R. J. Am. Ceram. Soc., 2002, 85, 86.
34. [34]
  (34) Jiang, J. Z.; Lindelov, H.; Gerward, L.; Stahl, K.; Recio, J. M.; MoriSanchez, P.; Carlson, S.; Mezouar, M.; Dooryhee, E.; Fitch, A.; Frost, D. J. Phys. Rev. B, 2002, 65, 161202.
35. [35]
  (35) Kroll, P.; Milko, M. Z. Anorg. Allg. Chem. 2003, 629, 1737.
36. [36]
  (36) Li, Y. F.; Gao, Y. M.; Xiao, B.; Min, T.; Fan, Z. J.; Ma, S. Q.; Xu, L. L. J. Alloy. Compd. 2010, 502, 28.
37. [37]
  (37) Li, D. H.; Zhu, X. L.; Su,W. J.; Cheng, X. L. Acta Phys. Sin. 2010, 59, 2004. [李德华, 朱晓玲, 苏文晋, 程新路. 物理学报, 2010, 59, 2004.]
38. [38]
  (38) Ravindran, P.; Fast, L.; Korzhavyi, P. A.; Johansson, B.;Wills, J.; Eriksson, O. J. Appl. Phys. 1998, 84, 4891.
39. [39]
  (39) Ranganathan, S. I .; Starzewski, M. O. Phys. Rev. Lett. 2008, 101, 055504.
40. [40]
  (40) Sung, C. M.; Sung, M. Mater. Chem. Phys. 1996, 43, 1.
41. [41]
  (41) Ching,W. Y.; Mo, S. D.; Ouyang, L.; Rulis, P.; Tanaka, I.; Yoshiya, M. J. Amer. Ceram. Soc. 2002, 85, 75.
42. [42]
  (42) Letsoalo, T.; Lowther, J. E. Physica B 2008, 403, 2760.
43. [43]
  (43) Gilman, J. J.; Cumberland, R.W.; Kaner, R. B. Int. J. Refractory Metals & Hard Mater. 2006, 24, 1.
44. [44]
  (44) Gao, F. M.; He, J. L.;Wu, E. D.; Liu, S. M.; Yu, D. L.; Tian, Y. J. Phys. Rev. Lett. 2003, 91, 11237.
45. [45]
  (45) Ahmed, R.; Aleem, F. E.; Hashemifar, S. J.; Akbarzadeh, H. Physica B 2008, 403, 1876.
46. [46]
  (46) Xiao, B.; Feng, J.; Zhou, C. T.; Xing, J. D.; Xie, X. J.; Cheng, Y. H.; Zhou, R. Physica B 2010, 405, 1274.
47. [47]
  (47) Gao, F. M. Phys. Rev. B 2006, 73, 132104.
48. [48]
  (48) Wang, H. Y.; Chen, X. R.; Zhu,W. J.; Cheng, Y. Phys. Rev. B 2005, 72, 172502.
1. [1]
  Zhenming Xu , Mingbo Zheng , Zhenhui Liu , Duo Chen , Qingsheng Liu . Experimental Design of Project-Driven Teaching in Computational Materials Science: First-Principles Calculations of the LiFePO₄ Cathode Material for Lithium-Ion Batteries. University Chemistry, 2024, 39(4): 140-148. doi: 10.3866/PKU.DXHX202307022
2. [2]
  Xin XIONG , Qian CHEN , Quan XIE . First principles study of the photoelectric properties and magnetism of La and Yb doped AlN. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1519-1527. doi: 10.11862/CJIC.20240064
3. [3]
  Hao XU , Ruopeng LI , Peixia YANG , Anmin LIU , Jie BAI . Regulation mechanism of halogen axial coordination atoms on the oxygen reduction activity of Fe-N₄ site: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 695-701. doi: 10.11862/CJIC.20240302
4. [4]
  Cheng PENG , Jianwei WEI , Yating CHEN , Nan HU , Hui ZENG . First principles investigation about interference effects of electronic and optical properties of inorganic and lead-free perovskite Cs₃Bi₂X₉ (X=Cl, Br, I). Chinese Journal of Inorganic Chemistry, 2024, 40(3): 555-560. doi: 10.11862/CJIC.20230282
5. [5]
  Shenhao QIU , Qingquan XIAO , Huazhu TANG , Quan XIE . First-principles study on electronic structure, optical and magnetic properties of rare earth elements X (X=Sc, Y, La, Ce, Eu) doped with two-dimensional GaSe. Chinese Journal of Inorganic Chemistry, 2024, 40(11): 2250-2258. doi: 10.11862/CJIC.20240104
6. [6]
  Yaping Li , Sai An , Aiqing Cao , Shilong Li , Ming Lei . The Application of Molecular Simulation Software in Structural Chemistry Education: First-Principles Calculation of NiFe Layered Double Hydroxide. University Chemistry, 2025, 40(3): 160-170. doi: 10.12461/PKU.DXHX202405185
7. [7]
  Jin CHANG . Supercapacitor performance and first-principles calculation study of Co-doping Ni(OH)₂. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1697-1707. doi: 10.11862/CJIC.20240108
8. [8]
  Jinfu Ma , Hui Lu , Jiandong Wu , Zhongli Zou . Teaching Design of Electrochemical Principles Course Based on “Cognitive Laws”: Kinetics of Electron Transfer Steps. University Chemistry, 2024, 39(3): 174-177. doi: 10.3866/PKU.DXHX202309052
9. [9]
  Jia Zhou , Huaying Zhong . Experimental Design of Computational Materials Science Combined with Machine Learning. University Chemistry, 2025, 40(3): 171-177. doi: 10.12461/PKU.DXHX202406004
10. [10]
  Xin MA , Ya SUN , Na SUN , Qian KANG , Jiajia ZHANG , Ruitao ZHU , Xiaoli GAO . A Tb₂ complex based on polydentate Schiff base: Crystal structure, fluorescence properties, and biological activity. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1347-1356. doi: 10.11862/CJIC.20230357
11. [11]
  Zitong Chen , Zipei Su , Jiangfeng Qian . Aromatic Alkali Metal Reagents: Structures, Properties and Applications. University Chemistry, 2024, 39(8): 149-162. doi: 10.3866/PKU.DXHX202311054
12. [12]
  Jianchun Wang , Ruyu Xie . The Fantastical Dance of Miss Electron: Contra-Thermodynamic Electrocatalytic Reactions. University Chemistry, 2025, 40(4): 331-339. doi: 10.12461/PKU.DXHX202406082
13. [13]
  Jingwen Wang , Minghao Wu , Xing Zuo , Yaofeng Yuan , Yahao Wang , Xiaoshun Zhou , Jianfeng Yan . Advances in the Application of Electrochemical Regulation in Investigating the Electron Transport Properties of Single-Molecule Junctions. University Chemistry, 2025, 40(3): 291-301. doi: 10.12461/PKU.DXHX202406023
14. [14]
  Xiaohui Li , Ze Zhang , Jingyi Cui , Juanjuan Yin . Advanced Exploration and Practice of Teaching in the Experimental Course of Chemical Engineering Thermodynamics under the “High Order, Innovative, and Challenging” Framework. University Chemistry, 2024, 39(7): 368-376. doi: 10.3866/PKU.DXHX202311027
15. [15]
  Tianyun Chen , Ruilin Xiao , Xinsheng Gu , Yunyi Shao , Qiujun Lu . Synthesis, Crystal Structure, and Mechanoluminescence Properties of Lanthanide-Based Organometallic Complexes. University Chemistry, 2024, 39(5): 363-370. doi: 10.3866/PKU.DXHX202312017
16. [16]
  Chen LU , Qinlong HONG , Haixia ZHANG , Jian ZHANG . Syntheses, structures, and properties of copper-iodine cluster-based boron imidazolate framework materials. Chinese Journal of Inorganic Chemistry, 2025, 41(1): 149-154. doi: 10.11862/CJIC.20240407
17. [17]
  Peng ZHOU , Xiao CAI , Qingxiang MA , Xu LIU . Effects of Cu doping on the structure and optical properties of Au₁₁(dppf)₄Cl₂ nanocluster. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1254-1260. doi: 10.11862/CJIC.20240047
18. [18]
  Xiao SANG , Qi LIU , Jianping LANG . Synthesis, structure, and fluorescence properties of Zn(Ⅱ) coordination polymers containing tetra-alkenylpyridine ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(11): 2124-2132. doi: 10.11862/CJIC.20240158
19. [19]
  Dongheng WANG , Si LI , Shuangquan ZANG . Construction of chiral alkynyl silver chains and modulation of chiral optical properties. Chinese Journal of Inorganic Chemistry, 2025, 41(1): 131-140. doi: 10.11862/CJIC.20240379
20. [20]
  Xinyu Miao , Hao Yang , Jie He , Jing Wang , Zhiliang Jin . 调整Keggin型多金属氧酸盐电子结构构建S型异质结用于光催化析氢. Acta Physico-Chimica Sinica, 2025, 41(6): 100051-. doi: 10.1016/j.actphy.2025.100051

Get Citation

PDF

XML

Metrics

PDF Downloads(1629)
Abstract views(3089)
HTML views(20)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Electronic Structure, Mechanical Properties and Intrinsic Hardness of a New Superhard Material BeP2N4

Metrics

通讯作者: 陈斌, bchen63@163.com

Electronic Structure, Mechanical Properties and Intrinsic Hardness of a New Superhard Material BeP₂N₄