Ab initio prediction of low-temperature phase diagrams in the Al-Ga-In-As system, MAs-M′As (M, M′ = Al, Ga or In) and AlAs-GaAs-InAs, via the global study of energy landscapes

Physical Chemistry Chemical Physics

Volumn 12, Issue 30, 2010, Pages 8491-8499

  Pentin, Ilya V ^a   Schön, J Christian ^a   Jansen, Martin ^a  

^a MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77955002338     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/c004040c     Document Type: Article

References (155)

1. J. C. Schön, M. Jansen Angew. Chem., Int. Ed. Engl., 1996, 35, 1286-1304
2. M. Jansen Angew. Chem. Int. Ed., 2002, 41, 3747-3766
3. M. Jansen, Turning points in Solid-State, Materials and Surface Science, RSC Publishing, Cambridge, UK, 2008, p. 22
4. M. Jansen, J. C. Schön Angew. Chem., Int. Ed., 2006, 45, 3406-3412
5. N. Saunders, and A. P. Miodownik, CALPHAD (Calculation of Phase Diagrams): A comprehensive guide, Elsevier, New York, 1998
6. M. W. Deem, J. M. Newsam Nature, 1989, 342, 260-262
7. T. S. Bush, C. R. A. Catlow, P. D. Battle J. Mater. Chem., 1995, 5, 1269.
8. H. Putz, J. C. Schön, M. Jansen J. Appl. Crystallogr., 1999, 32, 864-870
9. A. A. Coelho J. Appl. Crystallogr., 2000, 33, 899-908
10. O. J. Lanning, S. Habershon, K. D. M. Harris, R. L. Johnston, B. M. Kariuki, E. Tedesco, G. W. Turner Chem. Phys. Lett., 2000, 317, 296-303
11. M. Goldstein J. Chem. Phys., 1969, 51, 3728-3739
12. F. Stillinger, T. A. Weber Phys. Rev. A: At., Mol., Opt. Phys., 1982, 25, 978-989
13. J. C. Schön, M. Jansen Z. Kristallogr., 2001, 216, 307-325. ; 361-383
14. D. J. Wales, Energy Landscapes with Applications to Clusters, Biomolecules and Glasses, Cambridge University Press, 2003
15. J. C. Schön, M. Jansen Int. J. Mat. Res., 2009, 100, 135-152
16. J. C. Schön, M. A. C. Wevers, M. Jansen J. Phys.: Condens. Matter, 2003, 15, 5479-5486
17. J. C. Schön, Ž. P. Čančarević, A. Hannemann, M. Jansen J. Chem. Phys., 2008, 128, 194712.
18. J. C. Schön, K. Doll, M. Jansen Phys. Status Solidi B, 2010, 247, 23-39
19. Ž. Čančarević, J. C. Schön, M. Jansen Phys. Rev. B: Condens. Matter Mater. Phys., 2006, 73, 224114.
20. P. Kroll, R. Hoffmann Angew. Chem., Int. Ed., 1998, 37, 2527-2530
21. J. C. Schön, M. Jansen Comput. Mater. Sci., 1995, 4, 43-58
22. A. Takada, C. R. A. Catlow, G. D. Price J. Phys.: Condens. Matter, 1995, 7, 8659-8692
23. J. C. Schön, P. Sibani J. Phys. A: Math. Gen., 1998, 31, 8165-8178
24. H. Putz, J. C. Schön, M. Jansen Z. Anorg. Allg. Chem., 1999, 625, 1624-1630
25. J. C. Schön, Ž. Čančarević, M. Jansen J. Chem. Phys., 2004, 121, 2289-2304
26. Ž. Čančarević, J. C. Schön, M. Jansen Chem.-Eur. J., 2007, 13, 7330-7348
27. Ž. Čančarević, J. C. Schön, M. Jansen Chem.-Asian J., 2008, 3, 561-572
28. V. Ozolins, E. H. Majzoub, C. Wolverton Phys. Rev. Lett., 2008, 100, 135501.
29. M. M. J. Treacy, K. H. Randall, S. Rao, J. A. Perry, D. J. Chadi Z. Krist., 1997, 212, 768-791
30. S. M. Woodley, C. R. A. Catlow, P. D. Battle, J. D. Gale Chem. Commun., 2004, 22-23
31. N. Engel Acta Crystallogr., Sect. B: Struct. Sci., 1991, 47, 849-858
32. C. Mellot-Draznieks, J. M. Newsam, A. M. Gorman, C. M. Freeman, G. Ferey Angew. Chem., Int. Ed., 2000, 39, 2270-2275
33. C. Mellot-Draznieks, S. Girard, G. Ferey, J. C. Schön, Ž. Čančarević, M. Jansen Chem.-Eur. J., 2002, 8, 4102-4113
34. M. A. Zwijnenburg, S. T. Bromley, M. D. Foster, R. G. Bell, O. Delgado-Friedrichs, J. C. Jansen, T. Maschmeyer Chem. Mater., 2004, 16, 3809-3820
35. S. M. Woodley, P. D. Battle, J. D. Gale, C. R. A. Catlow Phys. Chem. Chem. Phys., 1999, 1, 2535-2542
36. A. R. Oganov, C. W. Glass, S. Ono Earth Planet. Sci. Lett., 2006, 241, 95-103
37. C. M. Freeman, J. M. Newsam, S. M. Levine, C. R. A. Catlow J. Mater. Chem., 1993, 3, 531-535
38. M. Laradji, D. P. Landau, B. Dünweg Phys. Rev. B: Condens. Matter, 1995, 51, 4894-4902
39. A. Van der Ven, M. K. Aydinol, G. Ceder, G. Kresse, J. Hafner Phys. Rev. B: Condens. Matter Mater. Phys., 1998, 58, 2975-2987
40. N. L. Allan, G. D. Barrera, M. Y. Lavrentiev, I. T. Todorov, J. A. Purton J. Mater. Chem., 2001, 11, 63-68
41. R. Hirschl, J. Hafner, Y. Jeanvoine J. Phys.: Condens. Matter, 2001, 13, 3545-3572
42. M. Y. Lavrentiev, N. L. Allan, G. D. Barrera, J. A. Purton J. Phys. Chem. B, 2001, 105, 3594-3599
43. F. M. Marquez, C. Cienfuegos, B. K. Pongsal, M. Y. Lavrentiev, N. L. Allan, J. A. Purton, G. D. Barrera Modell. Simul. Mater. Sci. Eng., 2003, 11, 115-126
44. M. Y. Lavrentiev, N. L. Allan, J. A. Purton Phys. Chem. Chem. Phys., 2003, 5, 2190-2196
45. M. Sanati, L. G. Wang, A. Zunger Phys. Rev. Lett., 2003, 90, 045502.
46. V. Blum, A. Zunger Phys. Rev. B: Condens. Matter Mater. Phys., 2004, 69, 020103.
47. C. Wolverton, V. Ozolins, M. Asta Phys. Rev. B: Condens. Matter Mater. Phys., 2004, 69, 144109.
48. S. Curtarolo, A. N. Kolmogorov, F. H. Cocks Comp. Coupl. Phase Diagr. Thermochem., 2005, 29, 155-161
49. D. Fuks, S. Dorfman, S. Piskunov, E. A. Kotomin Phys. Rev. B: Condens. Matter Mater. Phys., 2005, 71, 014111.
50. N. L. Allan, G. D. Barrera, M. Y. Lavrentiev, C. L. Freeman, I. T. Tordov, J. A. Purton Comput. Mater. Sci., 2006, 36, 42-48
51. J. A. Purton, N. L. Allan, M. Y. Lavrentiev, I. T. Todorov, C. L. Freeman Chem. Geol., 2006, 225, 176-188
52. J. C. Schön, I. V. Pentin, M. Jansen Phys. Chem. Chem. Phys., 2006, 8, 1778-1784
53. I. V. Pentin, J. C. Schön, M. Jansen J. Chem. Phys., 2007, 126, 124508.
54. J. C. Schön, I. V. Pentin, M. Jansen J. Phys. Chem. B, 2007, 111, 3943.
55. N. A. Zarkevich, T. L. Tan, D. D. Johnson Phys. Rev. B: Condens. Matter Mater. Phys., 2007, 75, 104203.
56. S. Bärthlein, G. L. W. Hart, A. Zunger, S. Müller J. Phys.: Condens. Matter, 2007, 19, 032201.
57. Y. Hinuma, Y. S. Meng, G. Ceder Phys. Rev. B: Condens. Matter Mater. Phys., 2008, 77, 224111.
58. J. C. Schön, I. V. Pentin, M. Jansen Solid State Sci., 2008, 10, 455-460
59. I. V. Pentin, J. C. Schön, M. Jansen Solid State Sci., 2008, 10, 804-813
60. C. Mellot-Draznieks J. Mater. Chem., 2007, 17, 4348-4358
61. S. M. Woodley, C. R. A. Catlow Nat. Mater., 2008, 7, 937.
62. S. M. Woodley Struct. Bonding, 2004, 110, 95.
63. S. L. Price Phys. Chem. Chem. Phys., 2008, 10, 1996-2009
64. S. Kirkpatrick, C. D. Gelatt Jr., M. P. Vecchi Science, 1983, 220, 671-680
65. V. Čzerný J. Optim. Theory Appl., 1985, 45, 41-51
66. P. Salamon, P. Sibani, and R. Frost, Facts, Conjectures, and Improvements for Simulated Annealing, SIAM Monographs, Philadelphia, 2002
67. J. H. Holland, Adaptation in Natural and Artificial Systems, University of Michigan Press, Ann Arbor, 1975
68. D. M. Deaven, K. M. Ho Phys. Rev. Lett., 1995, 75, 288-291
69. R. L. Johnston, and C. Roberts, Soft computing approaches in chemistry, Springer-Verlag, Berlin, 2003, pp. 161-204
70. B. Hartke Struct. Bonding, 2004, 110, 33-53
71. D. J. Wales, J. P. K. Doye J. Phys. Chem. A, 1997, 101, 5111-5116
72. M. Iwamatsu, Y. Okabe Chem. Phys. Lett., 2004, 399, 396-400
73. S. Goedecker J. Chem. Phys., 2004, 120, 9911-9917
74. C. J. Pickard, R. J. Needs Phys. Rev. Lett., 2006, 97, 045504.
75. B. P. van Eijck, W. T. M. Mooij, J. Kroon Acta Crystallogr., Sect. B: Struct. Sci., 1995, 51, 99-103
76. U. Müller, Proc. Symposium on predictability of crystal structures of inorganic solids, Friedrich-Alexander Universität Nürnberg, Nürnberg, 1997, pp. 74-88
77. A. Y. Liu, M. L. Cohen Phys. Rev. B: Condens. Matter, 1990, 41, 10727-10734
78. D. M. Giaquinta, H. C. zur Loye Chem. Mater., 1994, 6, 365-372
79. L. Stixrude, D. R. Peacor Nature, 2002, 420, 165-168
80. M.-W. Lumey, R. Dronskowski Z. Anorg. Allg. Chem., 2005, 631, 887-893
81. S. Curtarolo, D. Morgan, K. Persson, J. Rodgers, G. Ceder Phys. Rev. Lett., 2003, 91, 135503.
82. C. C. Fischer, K. J. Tibbetts, D. Morgan, G. Ceder Nat. Mater., 2006, 5, 641.
83. B. Winkler, C. J. Pickard, V. Milman, G. Thimm Chem. Phys. Lett., 2001, 337, 36-42
84. R. T. Strong, C. J. Pickard, V. Milman, G. Thimm, B. Winkler Phys. Rev. B: Condens. Matter Mater. Phys., 2004, 70, 045101.
85. A. Le Bail J. Appl. Crystallogr., 2005, 38, 389-395
86. W. E. Klee, M. Bader, G. Thimm Z. Krist., 1997, 212, 553-558
87. J. Klinowski Curr. Opin. Solid State Mater. Sci., 1998, 3, 79-85
88. O. Delgado-Friedrichs, A. W. M. Dress, D. H. Huson, J. Klinowski, A. L. Mackay Nature, 1999, 400, 644-647
89. M. D. Foster, A. Simperler, R. G. Bell, O. Delgado-Friedrichs, F. A. Paz, J. Klinowski Nat. Mater., 2004, 3, 234-238
90. A. Le Bail, F. Calvayrac J. Solid State Chem., 2006, 179, 3159-3166
91. O. Delgado-Friedrichs, M. O’Keefe, O. M. Yaghi Phys. Chem. Chem. Phys., 2007, 9, 1035-1043
92. J. C. Schön Ber. Bunsenges., 1996, 100, 1388-1391
93. J. C. Schön, H. Putz, M. Jansen J. Phys.: Condens. Matter, 1996, 8, 143-156
94. A. Laio, M. Parrinello Proc. Natl. Acad. Sci. U. S. A., 2002, 99, 12562-12566
95. Crystal Structure Prediction, ed. A. R. Oganov, Springer, Berlin, in press
96. A. R. Oganov, C. W. Glass J. Chem. Phys., 2006, 124, 244704.
97. K. Doll, J. C. Schön, M. Jansen Phys. Chem. Chem. Phys., 2007, 9, 6128.
98. K. Doll, J. C. Schön, M. Jansen Phys. Rev. B: Condens. Matter Mater. Phys., 2008, 78, 144110.
99. J. C. Schön, M. Jansen Ber. Bunsenges., 1994, 98, 1541-1544
100. T. S. Bush, J. D. Gale, C. R. A. Catlow, P. D. Battle J. Mater. Chem., 1994, 4, 831-837
101. H. Putz, J. C. Schön, M. Jansen Comput. Mater. Sci., 1998, 11, 309-322
102. J. Pannetier, J. Bassas-Alsina, J. Rodriguez-Carvajal, V. Caignaert Nature, 1990, 346, 343-345
103. M. Jansen, J. C. Schön Z. Anorg. Allg. Chem., 1998, 624, 533-540
104. M. A. C. Wevers, J. C. Schön, M. Jansen J. Phys.: Condens. Matter, 1999, 11, 6487-6499
105. J. C. Schön, M. Wevers, M. Jansen J. Phys. A: Math. Gen., 2001, 34, 4041-4052
106. J. C. Schön Z. Anorg. Allg. Chem., 2004, 630, 2354-2366
107. P. Sibani, J. C. Schön, P. Salamon, J.-O. Andersson Europhys. Lett., 1993, 22, 479-485
108. T. Klotz, S. Schubert, K. H. Hoffmann J. Phys.: Condens. Matter, 1998, 10, 6127-6134
109. A. Heuer Phys. Rev. Lett., 1997, 78, 4051-4054
110. C. G. Duan, W. N. Mei, R. W. Smith, J. Liu, M. M. Ossowski, J. R. Hardy Phys. Rev. B: Condens. Matter Mater. Phys., 2001, 63, 144105.
111. R. Martoňák, A. Laio, M. Parrinello Phys. Rev. Lett., 2003, 90, 075503.
112. P. Raiteri, R. Martonak, M. Parrinello Angew. Chem., 2005, 117, 3835-3839
113. J. D. Chodera, N. Singhal, V. S. Pande, K. A. Dill, W. C. Swope J. Chem. Phys., 2007, 126, 155101.
114. C. Asker, A. B. Belonoshko, A. S. Mikhaylushkin, I. A. Abrikosov Phys. Rev. B: Condens. Matter Mater. Phys., 2008, 77, 220102.
115. J. C. Schön, M. A. C. Wevers, M. Jansen J. Mater. Chem., 2001, 11, 69-77
116. D. Fischer, M. Jansen Angew. Chem., Int. Ed., 2002, 41, 1755-1756
117. G. V. Vajenine, X. Wang, I. Efthimiopoulus, S. Karmakar, K. Syassen, M. Hanfland Phys. Rev. B: Condens. Matter Mater. Phys., 2009, 79, 224107.
118. Y. Liebold-Ribeiro, D. Fischer, M. Jansen Angew. Chem., Int. Ed., 2008, 47, 4428-4431
119. A. Bach, D. Fischer, M. Jansen Z. Anorg. Allg. Chem., 2009, 635, 2406-2409
120. J. C. Schön, and M. Jansen, Mat. Res. Soc. Symp. Proc. Vol 848: Solid State Chemistry of Inorganic Materials V, ed. J. Li et al., MRS, Warrendale, 2005
121. E. E. Matyas Phys. Status Solidi A, 1977, 42, K129.
122. M. B. Panish, M. Ilegems Prog. Solid State Chem., 1972, 7, 39-83
123. L. M. Foster, J. E. Scardefield, J. F. Woods J. Electrochem. Soc., 1972, 119, 765.
124. Z. Muszynski, N. G. Riabcev J. Cryst. Growth, 1976, 36, 335.
125. J. C. Woolley, B. A. Smith Proc. Phys. Soc., London, Sect. B, 1957, 70, 153.
126. J. C. Woolley, B. A. Smith Proc. Phys. Soc., 1958, 72, 214.
127. H. J. van Hook, E. S. Lenker Trans. Met. Soc. AIME, 1963, 227, 220.
128. J. W. Wagner J. Electrochem. Soc., 1970, 117, 1193-1196
129. V. V. Rakov, V. B. Ufimtsev Russ. J. Phys. Chem., 1969, 43, 267-268
130. A. A. Mirtskhulava, L. G. Sakvarelidze Russ. J. Phys. Chem., 1977, 51, 302-309
131. C. Li, J. B. Li, Z. Du, L. Lu, W. Zhang J. Phase Equilib., 2001, 22, 26.
132. R. Schmid-Fetzer Bull. Alloy Phase Diagrams, 1989, 10, 527.
133. Y. Jianrong, A. Watson CALPHAD: Comput. Coupling Phase Diagrams Thermochem., 1994, 18, 165.
134. L. G. Ferreira, S. H. Wei, A. Zunger Phys. Rev. B: Condens. Matter, 1989, 40, 3197.
135. S. H. Wei, L. G. Ferreira, A. Zunger Phys. Rev. B: Condens. Matter, 1990, 41, 8240.
136. G. B. Stringfellow J. Phys. Chem. Solids, 1972, 33, 665.
137. J. Y. Shen, C. Chatillon, I. Ansara, A. Watson, B. Rugg, T. Chart CALPHAD: Comput. Coupling Phase Diagrams Thermochem., 1995, 19, 215.
138. G. Voronin Russian J. Phys. Chem., 2003, 77, 1685.
139. A. Möbius, A. Neklioudov, A. Diaz-Sanchez, K. H. Hoffmann, A. Fachat, M. Schreiber Phys. Rev. Lett., 1997, 79, 4297-4301
140. A. Möbius, K. Hoffmann, and J. C. Schön, Complexity Metastability and Nonextensivity, ed. C. Beck, G. Benedek, A. Rapisarda and C. Tsallis, World Scientific, Singapore, 2004, pp. 215-219
141. R. Hundt, J. C. Schön, A. Hannemann, M. Jansen J. Appl. Crystallogr., 1999, 32, 413-416
142. A. Hannemann, R. Hundt, J. C. Schön, M. Jansen J. Appl. Crystallogr., 1998, 31, 922-928
143. R. Hundt, J. C. Schön, M. Jansen J. Appl. Crystallogr., 2006, 39, 6-16
144. R. Hundt, KPLOT: A Program for Plotting and Investigation of Crystal Structures, University of Bonn, Germany, Version 9, 2007, 1979
145. R. Dovesi, V. R. Saunders, C. Roetti, R. Orlando, C. M. Zicovich-Wilson, F. Pascale, B. Civalleri, K. Doll, N. M. Harrison, I. J. Bush, P. D’Arco, and M. Llunell, CRYSTAL2006, Univ. Torino, Torino, 2006
146. Ž. Čančarević, J. C. Schön, M. Jansen Progress in Materials Science and Processes (Mat. Sci. Forum), 2004, 453, 71-76
147. F. D. Murnaghan Proc. Natl. Acad. Sci. U. S. A., 1944, 30, 244-247
148. Available on web-site http://www.crystal.unito.it/Basis_Sets/ptable.html
149. O. Redlich, A. T. Kister Ind. Eng. Chem., 1948, 40, 345.
150. I. V. Bodnar Vesti Akad. Nauk B. SSR. SER. Khim. Nauk., 1975, 5, 49.
151. V. T. Bublik, V. N. Leikin Phys. Status Solidi A, 1978, 46, 365.
152. K. Ishida, H. Tokunaga, H. Ohtani, T. Nishizawa J. Cryst. Growth, 1989, 98, 140.
153. I. V. Pentin, PhD thesis, University Stuttgart, 2008
154. I. V. Pentin, J. C. Schön, and M. Jansen, submitted to Phys. Rev. B
155. G. B. Stringfellow J. Appl. Phys., 1983, 54, 404.