The role played by computation in understanding hard materials

Materials

Volumn 4, Issue 6, 2011, Pages 1104-1116

  Lowther, John Edward ^a  

^a UNIVERSITY OF THE WITWATERSRAND   (South Africa)

Author keywords

Ab initio; Boride; Crystal structure; Elastic constants; Nitride

Indexed keywords

AB INITIO; ATOMIC COMPONENTS; HARD MATERIAL; LIGHTWEIGHT SYSTEMS;

BORIDES; CRYSTAL STRUCTURE; ELASTIC CONSTANTS; HIGH TEMPERATURE APPLICATIONS; MOLECULAR DYNAMICS; NITRIDES;

HARDNESS;

EID: 84863318404     PISSN: None     EISSN: 19961944     Source Type: Journal    
DOI: 10.3390/ma4061104     Document Type: Review

References (87)

1. Haines, J.; Leger, J.M.; Bocquillon, G. Synthesis and design of superhard materials. Ann. Rev. Mater. Res. 2001, 31, 1-18.
2. Brazhkin, W.; Lyapin, A.G.; Hemley, R.J.; Hemley, R.J. Harder than diamond: Dreams and reality. Philos. Mag. A Phys. Condens. 2002, 82, 231-241.
3. Frantsevich, I.N.; Voronov, F.F.; Bokuta, S.A. Superhard Materials; Naukova Dumka: Kiev, Ukraine, 1980.
4. Oganov, A.R.; Lyakhov, A.O. Towards the theory of hardness of materials. J. Superhard Mater. 2010, 32, 143-147.
5. Li, Q.; Wang, H.; Ma, Y.M. Predicting new superhard phases. J. Superhard Mater. 2010, 32, 192-204.
6. Joubert, D. Density functionals: Theory and application. Lect. N. Phys. 1997, 500, 47-48.
7. Payne, M.C.; Teter, M.P.; Allan, D.C.; Arias, T.A.; Joanopoulos, J.D. Joanopoulos, electronic structure of materials. Rev. Mod. Phys. 1992, 64, 1045-1051.
8. Martin, R. Electronic Structure Basic Theory and Practical Methods; Cambridge University Press: New York, NY, USA, 2004.
9. 2N. Phys. Rev. B 2003, 64, 094108:1-094108:6.
10. Lowther, J.E. Potential super-hard phases and the stability of diamond-like boron-carbon structures. J. Phys. Condens. Matter 2005, 17, 3221-3229.
11. 2N: A first-principles study. Phys. Rev. B 2007, 75, 184115:1-184115:4.
12. 2N, a new superhard phase. J. Raman Spectrosc. 2004, 35, 822-825.
13. Solozhenko, V.L. High-pressure synthesis of novel superhard phases in the B-C-N system: Recent achievements. High Pressure Res. 2009, 29, 612-617.
14. 2N phase by Brillouin scattering. Phys. Rev. B 2003, 68, 052104:1-052104:3.
15. Haines, J.; Cambon, O.; Le Parc, R.; Levelut, C. The effect of static disorder on pressure-induced phase transitions and amorphization in alpha-quartz-type solid solutions. Phase Transit. 2007, 80, 1039-1049.
16. Teter, D.M.; Hemley, R.J.; Kresse, G.; Hafner, J. High pressure polymorphism in silica. Phys. Rev. Lett. 1998, 80, 2145-2151.
17. Munetoh, S.; Motooka, T.; Moriguchi, K.; Shintani, A. potential for Si-O systems using Tersoff parameterization. Computat. Mater. Sci. 2007, 39, 334-339.
18. Dubrovinskaia, N.A.; Dubrovinsky, L.S. High-pressure silica polymorphs as hardest known oxides. Mater. Chem. Phys. 2001, 68, 77-83.
19. 2 using local-density and generalized-gradient approximations. Phys. Rev. B 1997, 55, 11003-11005.
20. 2 Stishovite. Phys. Rev. B 1994, 50, 12984-12992.
21. Tsuchida, Y.; Yagi, T. A new post-stishovite high pressure phase polymorph of silica. Nature 1989, 340, 217-219.
22. Dubrovinsky, L.S.; Dubrovinskaia, N.A.; Swamy, V.; Muscat, J.; Harrison, N.M.; Ahuja, R.; Holm, B.; Johansson, B. Materials science-The hardest known oxide. Nature 2001, 410, 653-654.
23. Haines, J.; Leger, J.M.; Atouf, A. Crystal-structure and equation of state of cotunnite-type zirconia. J. Amer. Ceram. Soc. 1995, 78, 445-448.
24. 2 structural phases. Phys. Rev. B 1999, 60, 14485-14488.
25. 2: Crystalline structures and equations of state. Phys. Rev. B 1999, 59, 8467-8472.
26. 2 under pressure. Phys. B Condens. Matter 2009, 404, 3608-3613.
27. 2 (M = Re, W, Os, Ru). J. Appl. Phys. 2009, 105, 122-131.
28. 2. Appl. Phys. Lett. 2008, 92, 98-103.
29. Gregoryanz, E.; Sanloup, C.; Somayazulu, M.; Badroi, J.; Fiquet, G.; Mao, H.-K.; Hemley, R.J. Synthesis and characterization of a binary noble metal nitride. Nature 2004, 3, 294-297.
30. Dey, G.K.; Sekhar, J.A. Physical metallurgy of nickel aluminides. Metall. Mater. Trans. B. 1987, 28, 905-909.
31. Ceperley, D.M.; Alder, B.J. Ground state of the electron gas by a stochastic method. Phys. Rev. Lett. 1980, 45, 566-568.
32. Perdew, J.P.; Kurth, S. Density Functionals: Theory and Applications; Theoretical Physics Held at Meerensee: Cape Town, South Africa, 1997; Volume 8.
33. Kresse, G.; Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. Rev. B 1993, 47, 558-563.
34. Soler, J.M.; Artacho, E.; Gale, J.D.; Garcia, A.; Junquera, J.; Ordejon, P.; Sanchez-Portal, D. The SIESTA method for ab initio order-N materials simulation. J. Phys. Condens. Matter 2002, 14, 2745-2779.
35. Quantum Espresso. Available online: http://www.quantum-espresso.org/contacts.php (accessed on 11 May 2009).
36. Troullier, N.; Martins, J.L. Efficient pseudopotentials for plane-wave calculations. Phys. Rev. B 1991, 43, 1993-1997.
37. Kresse, G.; Joubert, D.P. From Ultrasoft Pseudopotentials to the projector augmented wave method. Phys. Rev. B 1999, 59, 1758-1762.
38. Joubert, D.P. Density Functional Theory; Springer: Heidelberg, Germany, 1998.
39. Smith, W.; Forester, T. DLPOLY code for molecular dynamics. J. Mol. Graph. 1996, 14, 136-142.
40. Gale, J.D. Gulp: A computer program for the symmetry-adapted simulation of solids. J. Chem. Soc. Faraday Trans. 1997, 1, 629-641.
41. Wallace, D.C. Thermodynamics of Crystals; Wiley: New York, NY, USA, 1972.
42. Oganov, A.R.; Chen, J.-H.; Gatti, C.; Ma, Y.-Zh.; Yuan, Y.M.; Glass, C.W.; Liu, Zh.X.; Tony-Yu, O.O.K.; Solozhenk, V.L. Ionic high-pressure form of elemental boron. Nature 2009, 457, 863-865.
43. Oganov, A.R.; Solozhenko, V.L. Boron: A hunt for superhard polymorphs. J. Superhard Mater. 2009, 31, 285-291.
44. Letsoalo, T.; Lowther, J.E. Systematic trends in boron icosahedral structured materials. J. Phys. B Condens. Matter 2008, 403, 2760-2767.
45. Johnson, O.T.; Sigalas I.; Ogunmuyiwa, E.N.; Kleebe, H.J.; Muller, M.M.; Herrmann, M. Boron suboxide materials with Co sintering additives. Ceram. Int. 2010, 36, 1762-1771.
46. Fahy, S.; Louie, S.G.; Cohen, M.L. Aproach to graphite to diamond transitions. Phys. Rev. B 1987, 35, 7623-7629.
47. Solozhenko, V.L.; Petrusha, I.A. On the kinetic boundary of the rBN to wBN transformation at high static pressure. Sverkhtverdye Materialy 1996, 62, 67-71.
48. Albe, K.; Moller, W. Modelling of boron nitride: Atomic scale simulations on thin film growth. Comput. Mater. Sci. 1998, 10, 111-115.
49. Lowther, J.E.; Zinin, P.V.; Ming, L.C. Vibrational energies of graphene and hexagonal structured planar B-C complexes. Phys. Rev. B 2009, 79, 033401:1-033401:4.
50. Zinin, P.V.; Ming, L.C.; Kudryashov, I.; Konishi, N.; Manghnani, M.H.; Sharma, S.K. Pressure- and temperature-induced phase transition in the B-C system. J. Appl. Phys. 2006, 100, 013516:1-013516:6.
51. Zinin, P.V.; Ming, L.C.; Kudryashov, I.; Konishi, N.; Sharma, S.K. Raman spectroscopy of the BC3 phase obtained under high pressure and high temperature. J. Raman Spectrosc. 2007, 38, 1362-1367.
52. Solozhenko, V.L.; Kurakevych, O.O.; Kuznetsov, A.Y. Raman scattering from turbostratic graphitelike BC4 under pressure. J. Appl. Phys. 2007, 102, 5-12.
53. 2N. Appl. Phys. Lett. 2001, 78, 1385-1389.
54. 2N. Phys. Rev. B 2001, 64, 094108:1-094108:6.
55. Lowther, J.E. Elastic and Vibrational Properties of Boron-Carbon Ultra Hard Materials. In Sensors, Ultra High Temperature Ceramics, Thermoelectrics, Armor; Lugovy, N.O.A.M., Ed.; Springer: Aalborg, Denmark, 2010.
56. 2 nanoparticles and AFM imaging of J-aggregates on a glass surface. Int. J. Photoenergy 2004, 6, 29-33.
57. Nkambule, S.M.; Lowther, J.E. Crystalline and random ?diamond-like{norm of matrix} boron-carbon structures. Solid State Commun. 2010, 150, 133-136.
58. 2N thin films in stalk-like growth. Acta Phys. Sin. 2001, 50, 2023-2027.
59. 2N crystals. Int. J. Inorg. Mater. 2001, 3, 943-947.
60. Huang, J.Y.; Zhu, Y.T.; Mori, H. Structure and phase characteristics of amorphous boron-carbon-nitrogen under high pressure and high temperature. J. Mater. Res. 2001, 16, 1178-1184.
61. 2N crystal synthesized by high pressure and temperature. Chem. Phys. Lett. 2001, 340, 431-436.
62. 2N nanostructures: Low-temperature production of segregated C/BN layered materials. Chem. Phys. Lett. 1999, 310, 459-465.
63. 2N-crystals. Diam. Relat. Mater. 1998, 7, 1633-1638.
64. 2N. Phys. Rev. B 1997, 55, R10161-R10164.
65. Zerr, A.; Riedel, R.; Sekine, T.; Lowther, J.E.; Ching, W.-Y.; Tanaka, I. Recent advances in new hard high-pressure nitrides. Adv. Mater. 2006, 18, 2933-2953.
66. McMillan, P.F. New materials from high-pressure experiments. Nat. Mater. 2002, 1, 19-25.
67. Kroll, P.; Schroter, T.; Peters, M. Prediction of novel phases of tantalum(V) nitride and tungsten(VI) nitride that can be synthesized under high pressure and high temperature. Angew. Chem. Int. Ed. 2005, 44, 4249-4254.
68. Crowhurst, J.; Goncharov, A.; Sadigh, B.; Zaug, J.; Meng, Y.; Prakapenka, V. Synthesis and characterization of nitrides of iridium and palladium. Mater. Res. High Pressure 2007, 987, 3-9.
69. 2. Phys. Rev. Lett. 2006, 96, 155501:1-155501:4.
70. Young, A.F.; Montoya, J.A.; Sanloup, C.; Lazzeri, M.; Gregoryanz, E.; Scandolo, S. Mechanical stability of possible structures of PtN investigated using first-principles calculations. Phys. Rev. B 2006, 73, 1566-1577.
71. Patil, S.K.R.; Khare, S.V.; Tuttle, B.R.; Bording, J.K.; Kodambaka, S. Mechanical stability of possible structures of PtN investigated using first-principles calculations. Phys. Rev B 2006, 73, 104118:1-104118:8.
72. Jamal U.; Scuseria, G.E. Structures and electronic properties of platinum nitride by density functional theory. Phys. Rev. B 2005, 72, 035101:1-035101:6.
73. Young, A.F.; Montoya, J.A.; Sanloup, C.; Lazzeri, M.; Gregoryanz, E.; Scandolo, S. Interstitial dinitrogen makes PtN2 an insulating hard solid. Phys. Rev. B 2006, 73, 153102:1-153102:4.
74. Fan, C.Z.; Zeng, S.Y.; Li, L.X.; Zhan, Z.J.; Liu, R.P.; Wang, W.K.; Zhang, P.; Yao, Y.G. Potential superhard osmium dinitride with fluorite and pyrite structure: First-principles calculations. Phys. Rev. B 2006, 74, 1088-1092.
75. Friedrich, A.; Winkler, B.; Bayarjargal, L.; Juarez Arellano, E.A.; Morgenroth, W.; Biehler, J.; Schröder, F.; Yan, J.; Clark, S.M. In situ observation of the reaction of tantalum with nitrogen in a laser heated diamond anvil cell. J. Alloys Compounds 2010, 502, 5-12.
76. Jiang, Ch.; Lin, Zh.J.; Zhao, Y.Sh. Thermodynamic and mechanical stabilities of tantalum nitride. Phys. Rev. Lett. 2009, 103, 185501:1-185501:4.
77. Banejee, D.; Gogia, K.K.; Nandy, T.K.; Uraleedharan, K.M.; Mishra, R.S. Structural Intermetallics. In Proceedings of International Symposium on Structural Intermetallics, Champion, PA, USA, 26-30 September 1993; pp. 19-23.
78. Dey, G.K.; Sekhar, J.A. Micropyretic synthesis of tough NiAl alloys. Metall. Mater. Trans. 1997, 28, 905-908.
79. Yamabe-Mitarai, Y.; Gu, Y.; Huang, C.; Volki, R.; Harada, H. Platinum-group-metal-based intermetallics as high-temperature structural materials. J. Mater. Chem. 2004, 56, 34-42.
80. Zangwill, A.; Redfield, A.C. Structural selectivity in aluminium-transition-metal alloys. J. Phys. F. Met. Phys 1988, 18, 1-10.
81. 3Al interface. Comput. Mater. Sci. 2006, 38, 354-361.
82. 3Al from first-principles calculations. Acta Mater. 2004, 52, 2665-2668.
83. H Kart, H.H.; Tomak, M.; Agin, T.C. Molecular dynamics study of thermal properties of intermetallic alloys. Turk. J. Phys. 2006, 30, 311-318.
84. 3Al intermetallics. Model. Simul. Mater. Sci. Eng. 2007, 15, 1-12.
85. Sutton, A.P.; Chen, J.; Long-range Finnis-Sinclair potentials. Phil. Mag. Lett. 1990, 61, 139-145.
86. Phasha, M. J.; Ngoepe, P. E.; Chauke, H.R.; Pettifor, D.G.; Nguyen-Mann, D. Link between structural and mechanical stability of fee- And bcc-based ordered Mg-Li alloys. Intermetalics 2010, 18, 2083-2089.
87. y compounds. Mater. Design 2011, 32, 3231-3239.