Citation: HUANG Hao-Jie, XU Jiang. First-Principles Study into the Effect of Substitutional Al Alloying on the Mechanical Properties and Electronic Structure of D8₈-Ti₅Si₃[J]. Acta Physico-Chimica Sinica, ;2015, 31(2): 253-260. doi: 10.3866/PKU.WHXB201412242 shu

First-Principles Study into the Effect of Substitutional Al Alloying on the Mechanical Properties and Electronic Structure of D8₈-Ti₅Si₃

HUANG Hao-Jie ,
XU Jiang

1.
School of Materials Science and Technology, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, P. R. China

Received Date: 30 October 2014
Available Online: 24 December 2014
Fund Project: 国家自然科学基金(51374130) (51374130)航空科学基金(2013ZE52058)资助项目 (2013ZE52058)

The influence of the substitution of Al for Si on the structural stability and mechanical properties of D8₈-Ti₅Si₃ was determined using first-principles pseudopotential plane-wave methods based on density functional theory. Several parameters including formation enthalpies ((ΔH_f), cohesive energies (ΔE_coh), bulk modulus (B), shear modulus (G),Poisson's ratio (ν), Cauchy's pressure (C₁₂-C₆₆,C₁₃-C₄₄), metallicity (f_m), and Peierls stress (τ_P-N) were calculated. To develop a better understanding of the effects of substitutional Al alloying on the toughness/brittleness of D8₈-Ti₅Si₃ from an electronic structure point of view the density of states, charge density differences and Mulliken population were determined. The results show that the intrinsic brittleness of D8₈-Ti₅Si₃ comes from strong covalent bonding between Ti^6g and Si^6g.When one or two Ti atoms occupy Si sites in the D8₈- Ti₅Si₃ crystal the intensity of covalent bonding between Ti^6g and Si^6g is reduced and the metallicity increases. This is accompanied by the presence of low intensity Al^6g―Si^6g, Ti^6g―Al^6g, and Ti4d―Al^6g bonds. However, when three Ti atoms occupy Si sites in the D8₈-Ti₅Si₃ crystal the Al^6g―Si^6g bonds disappear and the intensity of covalent bonding between Ti^6g and Si^6g increases leading to an increase in brittleness.
- First-principles,
- Titanium-silicon compound,
- Chemical bond,
- Ductile/brittle behavior,
- Electronic structure
1. [1]
  
  (1) Stoloff, N. S. Mater. Sci. Eng. A 1999, 261, 169. doi: 10.1016/S0921-5093(98)01063-6
2. [2]
  (2) Mitra, R.; Prasad, N. E.; Mahajan, Y. R. Trans. Indian Inst. Met. 2008, 61, 427. doi: 10.1007/s12666-008-0075-5
3. [3]
  (3) Dimiduk, D. M.; Miracle, D. B.;Ward, C. H. Mater. Sci. Technol. 1992, 8, 367. doi: 10.1179/mst.1992.8.4.367
4. [4]
  (4) Williams, J. J.; Kramer, M. J.; Akinc, M. J. Mater. Res. 2000, 15, 1780. doi: 10.1557/JMR.2000.0257
5. [5]
  (5) Mitra, R. Metall. Mater. Trans. A 1998, 29, 1629. doi: 10.1007/s11661-998-0086-1
6. [6]
  (6) Schneibel, J. H.; Rawn, C. J. Acta Mater. 2004, 52, 3843. doi: 10.1016/j.actamat.2004.04.033
7. [7]
  (7) Zhang, L. T.;Wu, J. S. Scripta Materialia 1998, 38, 307.
8. [8]
  (8) Ikarashi, Y.; Ishizaki, K.; Nagai, T.; Hashizuka, Y.; Kondo,Y. Intermetallics 1996, 4, 141. doi: 10.1016/0966-9795(96)80193-2
9. [9]
  (9) Jiang, C.; Sordelet, D. J.; Gleeson, B. A. Scripta Mater. 2006, 54, 405. doi: 10.1016/j.scriptamat.2005.10.023
10. [10]
  (10) Djajaputra, D.; Cooper, B. R. Phys. Rev. B 2002, 66, 205108. doi: 10.1103/PhysRevB.66.205108
11. [11]
  (11) Jiang, C. Acta Mater. 2008, 56, 6224. doi: 10.1016/j.actamat.2008.08.047
12. [12]
  (12) Qiao, Y, J.; Zhang, H. X.; Hong, C. Q.; Zhang, X. H. J. Phys. D: Appl. Phys. 2009, 42, 105413. doi: 10.1088/0022-3727/42/10/105413
13. [13]
  (13) Waghmare, U. V.; Kaxiras, E.; Bulatov, V. V.; Duesbery, M. S. Modell. Simul. Mater. Sci. Eng. 1998, 6, 493. doi: 10.1088/0965-0393/6/4/013
14. [14]
  (14) Fu, C. L.;Wang, X. D. Philos. Mag. Lett. 2000, 80, 683. doi: 10.1080/09500830050143787
15. [15]
  (15) Fu, C. L.;Wang, X. D.; Ye, Y. Y.; Ho, K. M. Intermetallics 1999, 7, 179. doi: 10.1016/S0966-9795(98)00018-1
16. [16]
  (16) Wang, H. Y.; Si,W. P.; Li, S. L.; Zhang, N.; Jiang, Q. C. J. Mater. Res. 2010, 25, 2317. doi: 10.1557/jmr.2010.0293
17. [17]
  (17) Segall, M. D.; Lindan, P. J.; Probert, M. A.; Pickard, C. J.; Hasnip, P. J.; Clark, S. J.; Payne, M. C. J. Phys .: Condens. Matter 2002, 14, 2717. doi: 10.1088/0953-8984/14/11/301
18. [18]
  (18) Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 46, 6671. doi: 10.1103/PhysRevB.46.6671
19. [19]
  (19) Vanderbilt, D. Phys. Rev. B 1990, 41, 7892. doi: 10.1103/PhysRevB.41.7892
20. [20]
  (20) Fischer, T. H.; Almlof, J. J. Phys. Chem. 1992, 96, 9768. doi: 10.1021/j100203a036
21. [21]
  (21) Williams, J. J.; Ye, Y. Y.; Kramer, M. J.; Ho, K. M.; Hong, L.; Fu, C. L.; Malik, S. K. Intermetallics 2000, 8, 937. doi: 10.1016/S0966-9795(00)00064-9
22. [22]
  (22) Born, M.; Huang, K.; Lax, M. Am. J. Phys. 1955, 23, 474.
23. [23]
  (23) Kishida, K.; Fujiwara, M.; Adachi, H.; Tanaka, K.; Inui, H. Acta Mater. 2010, 58, 846. doi: 10.1016/j.actamat.2009.09.062
24. [24]
  (24) Yang, F.; Fan, T.W.;Wu, J.; Tang, B. Y.; Peng, L. M.; Ding,W. J. Phys. Status Solidi B 2011, 248, 2809. doi: 10.1002/pssb.201147247
25. [25]
  (25) Brazhkin, V. V.; Lyapin, A. G.; Hemley, R. J. Philos. Mag. A 2002, 82, 231. doi: 10.1080/01418610208239596
26. [26]
  (26) Raja palan, M. Physica B 2013, 413, 1. doi: 10.1016/j.physb.2012.12.029
27. [27]
  (27) Jhi, S. H.; Ihm, J.; Louie, S. G.; Cohen, M. L. Nature 1999, 399, 132. doi: 10.1038/20148
28. [28]
  (28) Xu, J.;Wu, J. D.; Lai, D. H.; Xie, Z. H.; Munroe, P. Mater. Sci. Technol. 2012, 28, 1337. doi: 10.1179/1743284712Y.0000000069
29. [29]
  (29) Pugh, S. F. Philos. Mag. 1954, 45, 823. doi: 10.1080/14786440808520496
30. [30]
  (30) Pettifor, D. G. Mater. Sci. Technol. 1992, 8, 345. doi: 10.1179/mst.1992.8.4.345
31. [31]
  (31) Lu, G. The Peierls-Nabarro Model of Dislocations: AVenerable Theory and Its Current Development. In Handbook of Materials Modelinged; Springer: Amsterdam, 2005; pp 793-811.
32. [32]
  (32) Chen, X. J.; Zeng, M. X.;Wang, R. N.; Mo, Z. S.; Tang, B. Y.; Peng, L. M.; Ding,W. J. Comput. Mater. Sci. 2012, 54, 287. doi: 10.1016/j.commatsci.2011.10.042
33. [33]
  (33) Ekman, M.; Ozolin, V. Phys. Rev. B 1998, 57, 4419. doi: 10.1103/PhysRevB.57.4419
34. [34]
  (34) Ravindran, P.; Nordstrom, L.; Ahuja, R.;Wills, J. M.; Johansson, B.; Eriksson, O. Phys. Rev. B 1997, 57, 2091.
35. [35]
  (35) Ravindran, P.; Subramoniam, G.; Asokamani, R. Phys. Rev. B 1995, 53, 1129.
36. [36]
  (36) Wang, Y. J.;Wang, C. Y. Appl. Phys. Lett. 2009, 94, 261909. doi: 10.1063/1.3170752
37. [37]
  (37) 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. doi: 10.1016/j.jallcom.2010.04.184
38. [38]
  (38) Greenberg, B. A.; Antonova, O. V.; Indenbaum, V. N.; Karkina, L. E.; Notkin, A. B.; Ponomarev, M. V.; Smirnov, L. V. Acta Metall. Mater. 1991, 39, 233. doi: 10.1016/0956-7151(91)90271-2
1. [1]
  Rui Li , Jiayu Zhang , Anyang Li . Two Levels of Understanding of Chemical Bonds: a Case of the Bonding Model of Hypervalent Molecules. University Chemistry, 2024, 39(2): 392-398. doi: 10.3866/PKU.DXHX202308051
2. [2]
  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
3. [3]
  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
4. [4]
  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
5. [5]
  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
6. [6]
  Yihao Zhao , Jitian Rao , Jie Han . Synthesis and Photochromic Properties of 3,3-Diphenyl-3H-Naphthopyran: Design and Teaching Practice of a Comprehensive Organic Experiment. University Chemistry, 2024, 39(10): 149-155. doi: 10.3866/PKU.DXHX202402050
7. [7]
  Xilin Zhao , Xingyu Tu , Zongxuan Li , Rui Dong , Bo Jiang , Zhiwei Miao . Research Progress in Enantioselective Synthesis of Axial Chiral Compounds. University Chemistry, 2024, 39(11): 158-173. doi: 10.12461/PKU.DXHX202403106
8. [8]
  Aidang Lu , Yunting Liu , Yanjun Jiang . Comprehensive Organic Chemistry Experiment: Synthesis and Characterization of Triazolopyrimidine Compounds. University Chemistry, 2024, 39(8): 241-246. doi: 10.3866/PKU.DXHX202401029
9. [9]
  Xiaofeng Zhu , Bingbing Xiao , Jiaxin Su , Shuai Wang , Qingran Zhang , Jun Wang . Transition Metal Oxides/Chalcogenides for Electrochemical Oxygen Reduction into Hydrogen Peroxides. Acta Physico-Chimica Sinica, 2024, 40(12): 2407005-. doi: 10.3866/PKU.WHXB202407005
10. [10]
  Jiaqi AN , Yunle LIU , Jianxuan SHANG , Yan GUO , Ce LIU , Fanlong ZENG , Anyang LI , Wenyuan WANG . Reactivity of extremely bulky silylaminogermylene chloride and bonding analysis of a cubic tetragermylene. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1511-1518. doi: 10.11862/CJIC.20240072
11. [11]
  Zhen Yao , Bing Lin , Youping Tian , Tao Li , Wenhui Zhang , Xiongwei Liu , Wude Yang . Visible-Light-Mediated One-Pot Synthesis of Secondary Amines and Mechanistic Exploration. University Chemistry, 2024, 39(5): 201-208. doi: 10.3866/PKU.DXHX202311033
12. [12]
  Jinfeng Chu , Lan Jin , Yu-Fei Song . Exploration and Practice of Flipped Classroom in Inorganic Chemistry Experiment: a Case Study on the Preparation of Inorganic Crystalline Compounds. University Chemistry, 2024, 39(2): 248-254. doi: 10.3866/PKU.DXHX202308016
13. [13]
  Yanan Liu , Yufei He , Dianqing Li . Preparation of Highly Dispersed LDHs-based Catalysts and Testing of Nitro Compound Reduction Performance: A Comprehensive Chemical Experiment for Research Transformation. University Chemistry, 2024, 39(8): 306-313. doi: 10.3866/PKU.DXHX202401081
14. [14]
  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
15. [15]
  Hao Wu , Zhen Liu , Dachang Bai . ¹H NMR Spectrum of Amide Compounds. University Chemistry, 2024, 39(3): 231-238. doi: 10.3866/PKU.DXHX202309020
16. [16]
  Qin Hou , Jiayi Hou , Aiju Shi , Xingliang Xu , Yuanhong Zhang , Yijing Li , Juying Hou , Yanfang Wang . Preparation of Cuprous Iodide Coordination Polymer and Fluorescent Detection of Nitrite: A Comprehensive Chemical Design Experiment. University Chemistry, 2024, 39(8): 221-229. doi: 10.3866/PKU.DXHX202312056
17. [17]
  Chi Li , Jichao Wan , Qiyu Long , Hui Lv , Ying Xiong . N-Heterocyclic Carbene (NHC)-Catalyzed Amidation of Aldehydes with Nitroso Compounds. University Chemistry, 2024, 39(5): 388-395. doi: 10.3866/PKU.DXHX202312016
18. [18]
  Geyang Song , Dong Xue , Gang Li . Recent Advances in Transition Metal-Catalyzed Synthesis of Anilines from Aryl Halides. University Chemistry, 2024, 39(2): 321-329. doi: 10.3866/PKU.DXHX202308030
19. [19]
  Jiaming Xu , Yu Xiang , Weisheng Lin , Zhiwei Miao . Research Progress in the Synthesis of Cyclic Organic Compounds Using Bimetallic Relay Catalytic Strategies. University Chemistry, 2024, 39(3): 239-257. doi: 10.3866/PKU.DXHX202309093
20. [20]
  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

Get Citation

PDF

XML

Metrics

PDF Downloads(280)
Abstract views(442)
HTML views(17)

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

First-Principles Study into the Effect of Substitutional Al Alloying on the Mechanical Properties and Electronic Structure of D88-Ti5Si3

Metrics

通讯作者: 陈斌, bchen63@163.com

First-Principles Study into the Effect of Substitutional Al Alloying on the Mechanical Properties and Electronic Structure of D8₈-Ti₅Si₃