Tuning ideal tensile strengths and intrinsic ductility of bcc refractory alloys

Physical Review Letters

Volumn 112, Issue 11, 2014, Pages

  Qi, Liang ^a   Chrzan, D C ^a  

^a University of California Berkeley   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BODY-CENTERED CUBIC; DUCTILE BEHAVIOR; ELECTRON FILLING; FIRST-PRINCIPLES CALCULATION; GROUP-IV; IDEAL TENSILE STRENGTHS; MECHANICAL FAILURE MODE; PERFECT CRYSTALS;

CALCULATIONS; DUCTILITY; TENSILE STRENGTH;

REFRACTORY ALLOYS;

ALLOY; MOLYBDENUM; NIOBIUM; TUNGSTEN;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CRYSTALLIZATION; TENSILE STRENGTH; THERMODYNAMICS;

ALLOYS; COMPUTER SIMULATION; CRYSTALLIZATION; MODELS, MOLECULAR; MOLYBDENUM; NIOBIUM; TENSILE STRENGTH; THERMODYNAMICS; TUNGSTEN;

EID: 84897862676     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.112.115503     Document Type: Article

References (34)

1. S. Zinkle and N. Ghoniem, Fusion Eng. Des. 51-52, 55 (2000). FEDEEE 0920-3796 10.1016/S0920-3796(00)00320-3 (Pubitemid 32087389)
2. M. El-Genk and J. Tournier, J. Nucl. Mater. 340, 93 (2005). JNUMAM 0022-3115 10.1016/j.jnucmat.2004.10.118 (Pubitemid 40264557)
3. J. H. Perepezko, Science 326, 1068 (2009). SCIEAS 0036-8075 10.1126/science.1179327
4. A. Wronski, A. Chilton, and E. Capron, Acta Metall. 17, 751 (1969). AMETAR 0001-6160 10.1016/0001-6160(69)90081-9
5. P. Gumbsch, J. Riedle, A. Hartmaier, and H. Fischmeister, Science 282, 1293 (1998). SCIEAS 0036-8075 10.1126/science.282.5392.1293
6. G. Liu, G. J. Zhang, F. Jiang, X. D. Ding, Y. J. Sun, J. Sun, and E. Ma, Nat. Mater. 12, 344 (2013). NMAACR 1476-1122 10.1038/nmat3544
7. A. Kelly and N. H. MacMillan, Strong Solids (Clarendon, Oxford, 1986).
8. J. Morris and C. Krenn, Philos. Mag. A 80, 2827 (2000). PMAADG 0141-8610 10.1080/01418610008223897
9. D. Roundy, C. R. Krenn, M. L. Cohen, and J. Morris, Phys. Rev. Lett. 82, 2713 (1999). PRLTAO 0031-9007 10.1103/PhysRevLett.82.2713
10. D. Roundy, C. Krenn, M. Cohen, and J. W. Morris, Philos. Mag. A 81, 1725 (2001). PMAADG 0141-8610 10.1080/01418610108216634
11. W. Luo, D. Roundy, M. L. Cohen, and J. W. Morris, Phys. Rev. B 66, 094110 (2002). PRBMDO 0163-1829 10.1103/PhysRevB.66.094110
12. D. Clatterbuck, D. Chrzan, and J. Morris, Acta Mater. 51, 2271 (2003). ACMAFD 1359-6454 10.1016/S1359-6454(03)00033-8
13. T. Li, J. W. Morris, and D. C. Chrzan, Phys. Rev. B 70, 054107 (2004). PRBMDO 1098-0121 10.1103/PhysRevB.70.054107
14. N. Nagasako, M. Jahnatek, R. Asahi, and J. Hafner, Phys. Rev. B 81, 094108 (2010). PRBMDO 1098-0121 10.1103/PhysRevB.81.094108
15. X. Li, S. Schönecker, J. Zhao, B. Johansson, and L. Vitos, Phys. Rev. B 87, 214203 (2013). PRBMDO 1098-0121 10.1103/PhysRevB.87.214203
16. F. Milstein and S. Chantasiriwan, Phys. Rev. B 58, 6006 (1998). PRBMDO 0163-1829 10.1103/PhysRevB.58.6006
17. M. Sob, L. Wang, and V. Vitek, Mater. Sci. Eng. A 234, 1075 (1997). MSAPE3 0921-5093 10.1016/S0921-5093(97)00329-8
18. H. Jahn and E. Teller, Proc. R. Soc. A 161, 220 (1937). PRLAAZ 1364-5021 10.1098/rspa.1937.0142
19. S. Lee and R. Hoffmann, J. Am. Chem. Soc. 124, 4811 (2002). JACSAT 0002-7863 10.1021/ja0114557 (Pubitemid 34465020)
20. G. Kresse and J. Furthmuller, Phys. Rev. B 54, 11169 (1996). PRBMDO 0163-1829 10.1103/PhysRevB.54.11169
21. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, J. Phys. Condens. Matter 21, 395502 (2009). JCOMEL 0953-8984 10.1088/0953-8984/21/39/395502
22. L. Romaner, C. Ambrosch-Draxl, and R. Pippan, Phys. Rev. Lett. 104, 195503 (2010). PRLTAO 0031-9007 10.1103/PhysRevLett.104.195503
23. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). PRBMDO 0163-1829 10.1103/PhysRevB.59.1758
24. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992). PRBMDO 0163-1829 10.1103/PhysRevB.46.6671
25. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991). PRBMDO 0163-1829 10.1103/PhysRevB.43.1993
26. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
27. M. Fuchs and M. Scheffler, Comput. Phys. Commun. 119, 67 (1999). CPHCBZ 0010-4655 10.1016/S0010-4655(98)00201-X
28. See Supplemental Material at http://link.aps.org/supplemental/10.1103/ PhysRevLett.112.115503 for stress-strain curves, band structures and phonon dispersion curves of alloys at different strain states.
29. T. Li, J. W. Morris, and D. C. Chrzan, Phys. Rev. B 73, 024105 (2006). PRBMDO 1098-0121 10.1103/PhysRevB.73.024105 (Pubitemid 43273414)
30. W. Setyawan and S. Curtarolo, Comput. Mater. Sci. 49, 299 (2010). CMMSEM 0927-0256 10.1016/j.commatsci.2010.05.010
31. L. Kecskes, Materials and Manufacturing Processes 14, 123 (1999). MMAPET 1042-6914 10.1080/10426919908914809
32. D. M.Clatterbuck, C. R. Krenn, M. L. Cohen, and J. W. Morris, Phys. Rev. Lett. 91, 135501 (2003). PRLTAO 0031-9007 10.1103/PhysRevLett.91.135501
33. M. Khantha, D. P. Pope, and V. Vitek, Phys. Rev. Lett. 73, 684 (1994). PRLTAO 0031-9007 10.1103/PhysRevLett.73.684
34. L. Lim and T. Watanabe, Acta Metall. Mater. 38, 2507 (1990). AMATEB 0956-7151 10.1016/0956-7151(90)90262-F