A first-principle calculation of structural, mechanical and electronic properties of titanium borides

Transactions of Nonferrous Metals Society of China (English Edition)

Volumn 21, Issue 7, 2011, Pages 1627-1633

  Yan, Hai Yan ^a   Wei, Qun ^b   Chang, Shao Mei ^a   Guo, Ping ^c  

^a BAOJI UNIVERSITY OF ARTS AND SCIENCES   (China)

^b XIDIAN UNIVERSITY   (China)

^c NORTHWEST UNIVERSITY   (China)

Author keywords

density of states; first principle calculations; mechanical properties; Mulliken atomic population analysis; titanium borides

Indexed keywords

AMBIENT PRESSURES; ATOMIC POPULATION; BORON ATOM; BORON CONTENT; CHEMICAL BONDINGS; COMPLEX MIXTURE; DENSITY OF STATE; ELASTIC ANISOTROPY; EXPERIMENTAL DATA; FIRST PRINCIPLE CALCULATIONS; HARD MATERIAL; MECHANICAL AND ELECTRONIC PROPERTIES; MECHANICALLY STABLE; PARENT METAL; THEORETICAL VALUES; TITANIUM BORIDE; TITANIUM BORIDES;

ATOMS; BORIDES; BORON; CHEMICAL ANALYSIS; CHEMICAL BONDS; DEBYE TEMPERATURE; ELASTIC MODULI; ELECTRONIC DENSITY OF STATES; ELECTRONIC PROPERTIES; MECHANICAL PROPERTIES; TITANIUM;

TITANIUM COMPOUNDS;

EID: 80053269201     PISSN: 10036326     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1003-6326(11)60906-0     Document Type: Article

References (45)

1. T LUNDSTORM, S RUNDQVIST Borides, silicides and phosphides [M] 1965 Methuen London
2. TI SEREBRIAKOVA, VA NERONOV, PD PESHEV High-temperature borides [M] 1991 Metallurgy Moscow (in Russian)
3. 2 based materials [J] Int Mater Rev 51 6 2006 352 374 (Pubitemid 44925450)
4. 2 [J] J Phys: Condens Matter 4 45 1992 8765 8772
5. RR ATRI, KS RAVICHANDRAN, SK JHA Elastic properties of in-situ processed Ti-TiB composites measured by impulse excitation of vibration [J] Mater Sci Eng A 271 1-2 1999 150 159
6. 2 [J] Vacuum 50 3-4 1998 313 318 (Pubitemid 128428518)
7. SK MISHRA, PKP RUPA, LC PATHAK Surface and nanoindentation studies on nanocrystalline titanium diboride thin film deposited by magnetron sputtering [J] Thin Solid Films 515 17 2007 6884 6889 (Pubitemid 46670188)
8. G KARTAL, S TIMUR, M URGEN, A ERDEMIR Electrochemical boriding of titanium for improved mechanical properties [J] Surf Coat Technol 204 23 2010 3935 3939
9. B POST, F WGLASER, D MOSKOWITZ Transition metal diborides [J] Acta Metall 2 1 1954 20 25
10. 2 [J] J Appl Phys 32 7 1961 1405
11. PS SPOOR, JD MAYNARD, MJ PAN, DJ GREEN, JR HELLMANN, T TANAKA Elastic constants and crystal anisotropy of titanium diboride [J] Appl Phys Lett 70 15 1997 1959 1961 (Pubitemid 127637200)
12. RG MUNROE Material properties of titanium diboride [J] J Res Natl Inst Stand Technol 105 5 2000 709 720
13. 2 [J] Ceram Trans 38 4 1993 771 785
14. 2 [J] J Phys: Condens Matter 13 24 2001 5585 5595
15. 2-type transition-metal diborides [J] Phys Rev B 63 4 2001 045115
16. CA PEROTTONI, AS PEREIRA, JAHDA JORNADA Periodic Hartree-Fock linear combination of crystalline orbitals calculation of the structure, equation of state and elastic properties of titanium diboride [J] J Phys: Condens Matter 12 32 2000 7205 7222
17. PEV CAMPA, VEV DORENA Ground state properties of titaniumdiboride [J] High Pressure Research 13 6 1995 335 341
18. 2 at high pressure [J] Physica B 400 1-2 2007 83 87 (Pubitemid 47538920)
19. S WRIGHT Estimation of single-crystal elastic constants from textured polycrystal measurements [J] J Appl Crystallogr 27 5 1994 794 801
20. HB FENG, Y ZHOU, DC JIA, QC MENG, JC RAO Growth mechanism of in situ TiB whiskers in spark plasma sintered TiB/Ti metal matrix composites [J] Crystal Growth & Design 6 7 2006 1626 1630 (Pubitemid 44166195)
21. P MOHN The calculated electronic and magnetic properties of the tetragonal transition-metal semi-borides [J] J Phys C: Solid State Phys 21 15 1988 2841 2851
22. G KRESSE, D JOUBERT From ultrasoft pseudopotentials to the projector augmented-wave method [J] Phys Rev B 59 3 1999 1758 1775
23. PE BLÖUML Projector augmented-wave method [J] Phys Rev B 50 24 1994 17953 17979
24. JP PERDEW, K BURKE, M ERNZERHOF Generalized gradient approximation made simple [J] Phys Rev Lett 77 18 1996 3865 3868 (Pubitemid 126631804)
25. HJ MONKHORST, JD PACK Special points for Brillouin-zone integrations [J] Phys Rev B 13 12 1976 5188 5192
26. V MILMAN, MC WARREN Elasticity of hexagonal BeO [J] J Phys: Condens Matter 13 2 2001 241 251
27. R HILL On discontinuous plastic states, with special reference to localized necking in thin sheets [J] J Mech Phys Solids 1 1 1952 19 30
28. WG WYCKOFF Crystal structures [M] 1963 Wiley New York
29. WP PEARSON Handbook of lattice spacings and structures of metals and alloys [M] 1967 Pergamon New York
30. LANDOLT-BÖRNSTEIN Numerical data and functional relationships in science and technology [M] 1971 Springer Berlin
31. P MOHN, DG PETTIFOR The calculated electronic and structural properties of the transition-metal monoborides [J] J Phys C: Solid State Phys 21 15 1988 2829 2839
32. B MOUFFOK, H FERAOUN, H AOURAG Electronic structure of some mono-, semi-titanium boride and diboride [J] Mater Lett 60 12 2006 1433 1436 (Pubitemid 43374465)
33. KB PANDA, KSR CHANDRAN First principles determination of elastic constants and chemical bonding of titanium boride (TiB) on the basis of density functional theory [J] Acta Mater 2006 541641 541657
34. HS ARNOLD, K TOSHIMOTO Nuclear magnetic resonance in transition-metal diborides [J] J Chem Phys 38 4 1963 865 872
35. 2: Prediction from first-principles study [J] Phys Rev B 74 22 2006 224112
36. 3 from first principles [J] Phys Rev B 76 5 2007 054115
37. 2 and TiB [J] Chinese Journal of Nonferrous Metals 17 8 2007 1297 1301 (in Chinese) (Pubitemid 47564205)
38. 2) from first principles using FLAPW implementation of the density functional theory [J] Comput Mater Sci 35 2 2006 134 150 (Pubitemid 41543038)
39. 2 [J] J Appl Phys 84 9 1998 4891 4904 (Pubitemid 128559583)
40. E SCHREIBER, OL ANDERSON, N SOGA Elastic constants and their measurements [M] 1973 McGraw-Hill New York
41. H LEDBETTER, T TANAKA Elastic-stiffness coefficients of titanium diboride [J] J Res Nat Inst Stand Technol 114 6 2009 333 339
42. 3 precipitates [J] Phys Rev B 41 1990 12553 12561
43. 3V [J] Phys Rev B 35 1987 6940 6943
44. HY GOU, L HOU, JW ZHANG, H LI, GF SUN, FM GAO First-principles study of low compressibility osmium borides [J] Appl Phys Lett 88 22 2006 221904
45. 2, ultra-incompressible, hard materials: First-principles electronic structure calculations [J] Chem Phys Lett 425 4-6 2006 311 314 (Pubitemid 43903461)