Elastic properties of mono-and polycrystalline hexagonal AlB 2-like diborides of s, p and d metals from first-principles calculations

Journal of Physics Condensed Matter

Volumn 20, Issue 41, 2008, Pages

  Shein, Igor R ^a   Ivanovskii, Alexander L ^a  

^a INSTITUTE OF SOLID STATE CHEMISTRY   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

BORIDES; BUILDING MATERIALS; CALCIUM; CHROMIUM; ELASTIC MODULI; ELASTICITY; HAFNIUM; LATTICE CONSTANTS; LITHIUM BATTERIES; MOLYBDENUM; NIOBIUM; POISSON RATIO; POLYNOMIAL APPROXIMATION; SCANDIUM; SHEAR STRAIN; SILVER; SODIUM; TANTALUM; ZIRCONIUM;

AB INITIO TOTAL ENERGIES; BULK MODULUS; CORRELATION POTENTIALS; DIBORIDES; ELASTIC PARAMETERS; ELASTIC PROPERTIES; EXPERIMENTAL DATUMS; FIRST-PRINCIPLES CALCULATIONS; FP-LAPW; GENERALIZED GRADIENT APPROXIMATIONS; LATTICE PARAMETERS; MONOCRYSTALLINE; NUMERICAL ESTIMATES; POISSON'S RATIOS; POLYCRYSTAL LINES; SHEAR MODULUS; YOUNG'S MODULUS;

ELASTIC CONSTANTS;

EID: 56349156050     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/20/41/415218     Document Type: Article

References (114)

1. Lundstorm L and Rundqvist S 1965 Borides, Silicides and Phosphides (London: Methuen)
2. Post B 1964 Refractory Binary Borides, Metallo-Boron Compounds and Boranes (New York: Wiley)
3. Goldshmidt J 1967 Interstitial Alloys (London: Butterworths)
4. Samsonov G V and Vinitskii I M 1967 Refractory Compounds (Moscow: Metallurgy) (in Russian)
5. Matkovich M I (ed) 1977 Boron and Refractory Borides (Berlin: Springer)
6. Kuzma Y B 1983 Crystallo-Chemistry of Borides (L'vov: L'vov University) (in Russian)
7. Serebriakova T I, Neronov V A and Peshev P D 1991 High-Temperature Borides (Moscow: Metallurgy) (in Russian)
8. Shveikin G P and Ivanovskii A L 1995 Usp. Khim. 63 751
9. Mitterer C 1997 J. Solid State Chem. 133 279
10. Ivanovskii A L and Shveikin G P 1998 Quantum Chemistry in Material Science. Boron, Boron Compounds and Alloys (Ekaterinburg: Ural Branch of the RAS) (in Russian)
11. Dahotre N B, Kadolkar P and Shah S S 2001 Surf. Interface Anal. 31 659
12. Basu B, Raju G B and Suri A K 2005 Int. Mater. Rev. 51 352
13. Mitterer C, Losbichler P, Warbichler P, Gibson P N and Gissler W 1998 Vacuum 50 313
14. Ivanovskaya V V, Enyashin A N, Sofronov A A, Makurin Y N, Medvedeva N I and Ivanovskii A L 2003 J. Mol. Struct.-Theochem 625 9
15. Ivanovskaya V V, Enyashin A N and Ivanovskii A L 2004 Inorg. Mater. 40 134
16. Varin R A, Chiu C, Li S and Wexler D 2004 J. Alloys Compounds 370 230
17. Shi L A, Gu Y, Chen L Y, Yang Z H and Qian Y T 2004 Mater. Lett. 58 23
18. Jayaraman S, Klein E J, Yang Y, Kim D Y, Girolami G S and Abelson J R 2005 J. Vac. Sci. Technol. 23 631
19. Barraud E, Begin-Colin S and LeCaer G 2005 J. Alloys Compounds 398 208
20. Mishra S K, Rupa P K P and Pathak L C 2007 Thin Solid Films 17 6889
21. Nagamatsu J, Nakagawa N, Muranaka T, Zenitani Y and Akimitsu J 2001 Nature 410 63
22. Buzea C and Yamashita T 2001 Supercond. Sci. Technol. 14 R115
23. Ivanovskii A L 2001 Usp. Khim. 70 811
24. Canfield P C and Bud'ko S L 2002 Phys. World 15 29
25. Ivanovskii A L, Medvedeva N I, Zubkov V G and Bamburov V G 2002 Russ. J. Neorg. Chem. 47 584
26. Ivanovskii A L 2003 Phys. Solid State 45 1829
27. Akimitsu J, Akutagawa S, Kawashima K and Muranaka T 2005 Prog. Theor. Phys. Suppl. 159 26
28. Kortus J 2007 Physica C 456 54
29. Lee S 2007 Physica C 456 14
30. Floris A, Sanna A, Luders M, Profeta G, Lathiotakis N N, Marques M A L, Franchini C, Gross E K U, Continenza A and Massidda S 2007 Physica C 456 45
31. Eisterer M 2007 Supercond. Sci. Technol. 20 R47
32. Cumberland R W, Weinberger M B, Gilman J J, Clark S M, Tolbert S H and Kaner R B 2007 J. Am. Chem. Soc. 127 7264
33. Gou H Y, Hou L, Zhang J W, Li H, Sun G F and Gao F M 2006 Appl. Phys. Lett. 88 221904
34. Chiodo S, Gotsis H J, Russo N and Sicilla E 2006 Chem. Phys. Lett. 425 311
35. Zhou W, Wu H and Yildirim T 2007 Phys. Rev. B 76 184113
36. Chung H Y, Weinberger M B, Levine J B, Kavner A, Yang J M, Tolbert S H and Kaner R B 2007 Science 316 436
37. Liang Y and Zhang B 2007 Phys. Rev. B 76 132101
38. Hao X, Wu Z, Xu Y, Zhou D, Liu X and Meng J 2007 J. Phys.: Condens. Matter 19 196212
39. Beck P (ed) 1963 Electronic Structure and Alloy Chemistry of the Transition Elements (New York: Interscience-Wiley)
40. Higashi I, Takahashi Y and Atoda T 1976 J. Cryst. Growth 33 207
41. Higashi I, Takahashi Y and Okada S 1986 J. Less-Common Met. 123 277
42. Wong-Ng W, McMurdie H and Paretzkin B 1987 Powder Diffract. 2 112
43. Okada S, Atoda T, Higashi I and Takahashi Y 1987 J. Mater. Sci. 22 2993
44. Klesnar H, Aselage T L, Morosin B, Kwei G H and Lawson A C 1996 J. Alloys Compounds 241 180
45. Storms E and Mueller B 1997 J. Phys. Chem. 81 318
46. Shein I R and Ivanovskii A L 2006 Phys. Rev. B 73 144108
47. Kudaka K, Iizumi K, Sasaki T and Okada S 2001 J. Alloys Compounds 315 104
48. Kuznetsov S A, Kuznetsova S V, Rebrov E V, Mies M J M, de Croon M H and Schouten J C 2005 Surf. Coat. Technol. 195 182
49. Medvedeva N I, Medvedeva J E, Ivanovskii A L, Zubkov V G and Freeman A J 2001 JETP Lett. 73 336
50. Okatov S V, Ivanovskii A L, Medvedeva J E and Medvedeva N I 2001 Phys. Status Solidi b 225 R3
51. Medvedeva N I, Ivanovskii A L, Medvedeva J E and Freeman A J 2001 Phys. Rev. B 64 R020502
52. Satta G, Profeta G, Bernardini F, Continenza A and Massidda S 2001 Phys. Rev. B 64 104507
53. Oguchi T 2002 J. Phys. Soc. Japan 71 1495
54. Ravindran P, Vajeeston P, Vidya R, Kjekshus A and Fjellvag H 2001 Phys. Rev. B 64 224509
55. Shein I R, Medvedeva N I and Ivanovskii A L 2001 Phys. Solid State 43 2213
56. Kobayashi K, Arai M and Yamamoto K 2006 Mater. Trans. 47 2629
57. Tomita R, Koga H, Uchiyama T and Iguchi L 2004 J. Phys. Soc. Japan 73 2639
58. Pelleg J, Rotman M and Sinder M 2007 Physica C 466 21
59. Blaha P, Schwarz K, Madsen G K H, Kvasnicka D and Luitz J 2001 WIEN2k, An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties (Vienna: Vienna Univer. Technol.)
60. Perdew J P, Burke S and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
61. Anderson O L 1995 Equation of State of Solids for Geophysics and Ceramic Science (Oxford: Oxford University Press)
62. Villars P 1997 Pearson's Handbook: Crystallographic Data for Intermetallic Phases (Materials Park, OH: ASM International)
63. Wang H Y, Chen X R, Zhu W J and Cheng Y 2005 Phys. Rev. B 72 172502
64. Milman V and Warren M C 2001 J. Phys.: Condens. Matter 13 5585
65. Kortus J, Mazin I I, Belashchenko K D, Antropov V P and Boyer L L 2001 Phys. Rev. Lett. 86 4656
66. Islam A K M A, Islam F N and Kabir S 2001 J. Phys.: Condens. Matter 13 L641
67. Perottoni C A, Pereira A S and da Jornada J 2000 J. Phys.: Condens. Matter 12 7205
68. van Camp P E and van Doren D E 2005 High Pressure Res. 13 335
69. Peng F, Fu H Z and Cheng X L 2007 Physica B 400 83
70. Liu K, Zhou X L, Chen X R and Zhu W J 2007 Physica B 388 213
71. Mazin I I and Antropov V P 2003 Physica C 385 49
72. Loa I, Kunc K, Syassen K and Bouvier P 2002 Phys. Rev. B 66 134101
73. Milman V, Winkler B and Probert M I J 2005 J. Phys.: Condens. Matter 17 2233
74. Mahmud S T, Islam A K M A and Islam F N 2004 J. Phys.: Condens. Matter 16 2335
75. Shein I R and Ivanovskii A L 2002 Phys. Solid State 44 1833
76. Hao X, Xu Y, Wu Z, Zhou D, Liu X, Cao X and Meng J 2006 Phys. Rev. B 74 224112
77. Parvin F, Islam A K M A and Islam F N 2004 Solid State Commun. 130 567
78. Shein I R, Medvedeva N I and Ivanovskii A L 2004 arXiv:cond-mat/0412426
79. Pearson W E 1972 The Crystal Chemistry and Physics of Metals and Alloys (New York: Interscience)
80. Shein I R, Kijko V S, Makurin Y N, Gorbunova M A and Ivanovskii A L 2007 Phys. Solid State 49 1067
81. Islam A K M A, Islam F N, Iqbal M S, Jalbout A F and Adamowicz L 2006 Solid State Commun. 139 315
82. Guo H Z, Chen X R, Cai L C, Zhu J and Gao J 2005 Solid State Commun. 134 787
83. Osorio-Guillen J M, Simak S I, Wang Y, Johansson B and Auja R 2002 Solid State Commun. 123 257
84. Islam A K M A and Islam F N 2001 Physica C 363 189
85. Panda K B and Ravi Chandran K S 2006 Comput. Mater. Sci. 35 134
86. Iuga M, Steinle-Neumann G and Meinhardt J 2007 Eur. Phys. J. B 58 127
87. Sikder A S, Islam A K M A, Nuruzzaman M and Islam F N 2006 Solid State Commun. 137 253
88. Regalado E and Escamilla R 2007 J. Phys.: Condens. Matter 19 376209
89. Loa I and Syassen K 2001 Solid State Commun. 118 279
90. Vajeeston P, Ravindran P, Ravi C and Asokamani R 2001 Phys. Rev. B 63 045115
91. Fast L, Wills J M, Johansson B and Eriksson O 1995 Phys. Rev. B 51 17731
92. Voigt W 1928 Lehrbuch der Kristallphysik (Leipzig: Teubner)
93. Young A F, Sanloup C, Gregoryanz E, Scandolo S, Hemley R E and Mao H K 2001 Phys. Rev. Lett. 96 155501
94. Pugh S F 1954 Phil. Mag. 45 833
95. Isaev E I, Simak S I, Abrikosov I A, Ahuja R, Vekilov Y K, Katsnelson M I, Lichtenstein A I and Johansson B 2007 J. Appl. Phys. 101 123519
96. Gubanov V A, Ivanovskii A L and Zhukov V P 1994 Electronic Structure of Refractory Carbides and Nitride (Cambridge: Cambridge University Press)
97. Johansson L I 1995 Surf. Sci. Rep. 21 177
98. Stampfl C, Mannstadt W, Asahi R and Freeman A J 2001 Phys. Rev. B 63 155106
99. Zhang Y F, Li J Q, Zhou L X and Xiang S C 2001 Solid State Commun. 121 411
100. Cohen M L 1996 Science 261 307
101. Cohen M L 1985 Phys. Rev. B 32 7988
102. Kamran S, Chen K and Chen L 2008 Phys. Rev. B 77 094109
103. Hill R 1952 Proc. Phys. Soc. Lond. A 65 349
104. Reuss A 1929 Z. Angew. Math. Mech. 9 49
105. Haines J, Leger J and Bocquillon G 2001 Annu. Rev. Mater. Res. 31 1
106. Harms U, Serquis A, Schwarz R B and Nesterenko V F 2003 J. Supercond.: Incorporating Novel Magn. 16 941
107. Prassides K, Iwasa Y, Ido T, Chi D H, Uchara K, Nishibori E, Tanaka M, Sakata M, Ohishi Y, Shimomura O, Muranaka T and Akimitsu J 2001 Phys. Rev. B 64 12509
108. Vogt T, Schneider G, Hriljac J A, Yang G and Abell S J 2001 Phys. Rev. B 63 220505
109. Martienssen W and Warlimont H (ed) 2005 Springer Handbook of Condensed Matter and Materials Data (Berlin: Springer)
110. Levchenko G, Lyashchenko A, Baumer V, Evdokimova A, Filippov V, Paderno Y and Shitsevalova N 2006 J. Solid State Chem. 179 2949
111. Cutler A 1991 Engineered Materials Handbook vol 4 ed S J Schneider (Metals Park, OH: ASM International) p787
112. Munro R G 2000 J. Res. Natl Inst. Stand. Technol. 105 709
113. Dodd S P, Cankurtaran M, Saunders G A and James B 2001 J. Mater. Sci. 36 3989
114. Gust W H, Holt A C and Royce E B 1973 J. Appl. Phys. 44 550