1 |
A. P. Sutton and R. W. Balluffi. Interfaces in Crystalline Materials. Oxford University Press, Oxford (1995)
|
2 |
A. N. Stroh, “Dislocations and cracks in anisotropic elasticity,” Philos. Mag., 7, p. 625 (1958)
DOI
|
3 |
D. D. MacDonald, “Passivity - the key to our metals-based civilization”, Pure and Applied Chemistry, 71, 6, p. 951 (1999)
DOI
|
4 |
QuantumEspresso. http://www.quantum-espresso.org/
|
5 |
Y. Tanaka et al., “A study on the Fermi surface of Cr by high-resolution Compton scattering”, Journal of Physics and Chemistry of Solids, 61, 3, pp. 365-367 (2000)
DOI
ScienceOn
|
6 |
C. Punckt, M. Bölscher, H. H. Rotermund, A. S. Mikhailov, L. Organ, N. Budiansky, J. R. Scully, and J. L. Hudson, “Sudden Onset of Pitting Corrosion on Stainless Steel as a Critical Phenomenon”, Science, 305, pp. 1133-1136 (2004)
DOI
PUBMED
ScienceOn
|
7 |
D. E. Williams, R. C. Newman, Q. Song, R. G. Kelly, “Passivity breakdown and pitting corrosion of binary alloys”, Nature, 350, 1, pp. 216 - 219 (1991)
DOI
|
8 |
S. N. Rashkeev, K.W. Sohlberg, S. Zhuo, S. T. Pantelides, 'Hydrogen-Induced Initiation of Corrosion in Aluminum', J. Phys. Chem. C, 111, 19, pp. 7175-7178 (2007)
DOI
ScienceOn
|
9 |
D.N. Seidman, “Subnanoscale studies of segregation at grain boundaries: Simulations and Experiments”, Annu. Rev. Mater. Sci., 32, pp. 235-269 (2002)
DOI
ScienceOn
|
10 |
M. Ald n, H. L. Skriver, S. Mirbt, B. Johansson, “Surface energy and magnetism of the 3d metals”, Surface Science, 315, 1-2, pp. 157-172 (1994)
DOI
ScienceOn
|
11 |
N. Kumar Das, K. Suzuki, Y. Takeda, K. Ogawa, T. Shoji, “Quantum chemical molecular dynamics study of stress corrosion cracking behavior for fcc Fe and Fe-Cr surfaces”, Corrosion Science, 50, 6, pp. 1701-1706 (2008)
DOI
ScienceOn
|
12 |
A. Yilmazbayhan, A. T. Motta, R J. Comstock, G. P. Sabol, B. Lai, Z. Cai, “Structure of zirconium alloy oxides formed in pure water studied with synchrotron radiation and optical microscopy: relation to corrosion rate”, J. Nuc. Matls., 324, 1, pp. 6-22 (2004)
DOI
ScienceOn
|
13 |
H. You, Z. Nagy, and K. Huang, “X-Ray Scattering Study of Porous Silicon Growth during Anodic Dissolution”, Phys. Rev. Lett., 78, 7, pp. 1367 - 1370 (1997)
DOI
ScienceOn
|
14 |
S. Sembiring, B. O'Connor, D. Li, A. van Riessen, C. Buckley, I. Low, R. De Marco, “Advances in X-ray Analysis”, Proceedings of the Denver X-ray Conference, 43, (1999)
|
15 |
D. H. Kim, H. H. Lee, S. S. Kim, H. C. Kang, D. Y. Noh, H. Kim, S. K. Sinha, “Chemical depth profile of passive oxide on stainless steel”, Appl. Phys. Lett., 85, 26, pp. 6427-6429 (2004)
DOI
ScienceOn
|
16 |
L.B. Kriksunov, D.D. Macdonald, “Corrosion in Supercritical Water Oxidation Systems: A Phenomenological Analysis”, J. Electrochem. Soc., 142, p. 4069 (1995)
DOI
|
17 |
F. A. Martin, C. Bataillon, J. Cousty, “In situ AFM detection of pit onset location on a 304L stainless steel”, Corrosion Science, 50, 1, pp. 84-92 (2008)
DOI
ScienceOn
|
18 |
E. Park, B. Huning, S. Borodin, M. Rohwerder, and M. Spiegel, “Initial oxidation of Fe-Cr alloys: in situ STM and ex situ SEM observation”, Materials at High Temperatures, 22, 3/4, pp. 567-573 (2005)
DOI
ScienceOn
|
19 |
S. Yip, “Synergistic science”, Nature, 2, pp. 3-5 (2003)
DOI
PUBMED
ScienceOn
|
20 |
M. F. Toney, A. J. Davenport, L. J. Oblonsky, M. Ryan, and C. M. Vitus, “Atomic Structure of the Passive Oxide Film Formed on Iron”, Phys. Rev. Lett., 79, 21, pp. 4282 - 4285 (1997)
DOI
ScienceOn
|
21 |
S. Yip, ed. Handbook of Material Modeling. Springer (2005)
|
22 |
R. Najafabadi and S. Yip, “Observation of finite-temperature bain transformation (f.c.c. to r b.c.c.) in Monte Carlo simulation of iron”, Scripta Metall, 17, 10, pp. 1199-1204 (1983)
DOI
ScienceOn
|
23 |
K. S. Cheung and S. Yip, 'Brittle-ductile transition in intrinsic fracture behavior of crystals', Phys. Rev. Lett., 65, 22, pp. 2804 - 2807 (1990)
DOI
ScienceOn
|
24 |
M. Born, “On the stability of crystal lattices. I”, Cambridge Philos. Soc., 36, 2, pp. 160-172 (1940)
DOI
|
25 |
T. Kwok, P. S. Ho, S. Yip, “Molecular-dynamics studies of grain-boundary diffusion. I. Structural properties and mobility of point defects”, Phys. Rev. B, 29, 10, pp. 5354 - 5362 (1984a)
DOI
|
26 |
T. T. Lau, C. J. Foerst, J. D. Gale, S. Yip, K. J. Van Vliet, “Many-Body Potential for Point Defect Clusters in Fe-C Alloys”, Phys. Rev. Lett., 98, 215501, pp. 1-4 (2007)
DOI
ScienceOn
|
27 |
J. Li, “The Mechanics and Physics of Defect Nucleation”, MRS Bulletin, 32, pp. 151-159 (2007)
DOI
|
28 |
R. Hill and F. Milstein, “Principles of stability analysis of ideal crystals”, Phys. Rev. B, 15, 6, pp. 3087 - 3096 (1977)
DOI
|
29 |
Z. Zhou and B. Joos, “Stability criteria for homogeneously stressed materials and the calculation of elastic constants”, Phys. Rev. B, 54, 6, pp. 3841 - 3850 (1996)
DOI
ScienceOn
|
30 |
Z. S. Basinski, M. S. Duesbery, A. P. Pogany, R. Taylor, Y. P. Varshni, “An effective ion-ion potential for sodium”, Can. J. Phys., 48, pp. 1480-1489 (1970)
DOI
|
31 |
J. Wang, S. Yip, S. Phillpot, D. Wolf, “Crystal instabilities at finite strain”, Phys. Rev. Lett., 71, 25, pp. 4182 - 4185 (1993)
DOI
ScienceOn
|
32 |
F. Cleri, S. Yip, D. Wolf, S. Phillpot, “Atomic-Scale Mechanism of Crack-Tip Plasticity: Dislocation Nucleation and Crack-Tip Shielding”, Phys. Rev. Lett., 79, 7, pp. 1309 - 1312 (1997)
DOI
ScienceOn
|
33 |
G. Xu, A. S. Argon, M. Ortiz, “Critical configurations for dislocation nucleation from crack tips”, Philos. Mag. A, 75, 2, pp. 341-367 (1997)
DOI
ScienceOn
|
34 |
T. Zhu, J. Li, S. Yip, “Nanomechanics of Crack Front Mobility”, J. Appl. Mech., 72, 6, pp. 932-935 (2005)
DOI
ScienceOn
|
35 |
J. J. dePablo and W. A. Curtin, “Multiscale Modeling in Advanced Materials Research: Challenges, Novel Methods, and Emerging Applications”, MRS Bulletin, 32, 11, pp. 905-911 (2007)
DOI
ScienceOn
|
36 |
T. H. K. Barron and M. L. Klein, “Second-order elastic constants of a solid under stress”, Proc. Phys. Soc., 85, pp. 523-532 (1965)
DOI
ScienceOn
|
37 |
B. Yildiz, K.-C. C. Chang, H. You, D. Miller, H. Bearat, and M. McKelvy, 212th Meeting of the Electrochemical Society, Washington, DC (2007)
|
38 |
G. S. Frankel, “Pitting Corrosion of Metals”, J. Electrochem. Soc., 145, 6, pp. 2186-2198 (1998)
DOI
ScienceOn
|
39 |
L. Vitos, I. A. Abrikosov, and B. Johansson, “Anisotropic Lattice Distortions in Random Alloys from First-Principles Theory”, Phys. Rev. Lett., 87, 156401, pp. 1-4 (2001)
DOI
ScienceOn
|
40 |
J.J. Rehr, R.C. Albers, “Theoretical approaches to x-ray absorption fine structure”, Rev. Mod. Phys., 72, 3, pp. 621 - 654 (2000)
DOI
ScienceOn
|
41 |
P.F. Fewster, N.L. Andrew, V. Holy, K. Barmak, “X-ray diffraction from polycrystalline multilayers in grazingincidence geometry: Measurement of crystallite size depth distribution”, Phys. Rev. B, 72, 174105, pp. 1-11 (2005)
DOI
ScienceOn
|
42 |
NSF Report, Simulation-Based Engineering Science, (2006)
|
43 |
Y. Mishin, M. J. Mehl, D. A. Papaconstantopoulos, A. F. Voter and J. D. Kress, “Structural stability and lattice defects in copper: Ab initio, tight-binding, and embedded-atom calculations”, Phys. Rev. B, 63, 224106, pp. 1-16 (2001)
DOI
ScienceOn
|
44 |
A. Ramasubramaniam, E. Carter, "Coupled Quantum- Atomistic and Quantum-Continuum Mechanics Methods in Materials Research", MRS Bulletin, 32, pp. 913-918 (2007)
DOI
ScienceOn
|
45 |
A.C.T. van Duin, S. Dasgupta, F. Lorant, W.A. Goddard, “ReaxFF: A Reactive Force Field for Hydrocarbons”, J. Phys. Chem. A, 105, 41, p. 9396-9409 (2001)
DOI
ScienceOn
|
46 |
DOE-Basic Energy Sciences Workshop Report, Basic Research Needs for Advanced Nuclear Energy Systems, (2006)
|
47 |
J. W. Morris and C. R. Krenn, “The internal stability of an elastic solid”, Philos Mag. A, 80, 12, pp. 2827-2840 (2000)
DOI
|
48 |
T. Zhu, J. Li, S. Yip, “Atomistic Study of Dislocation Loop Emission from a Crack Tip”, Phys. Rev. Lett., 93, 025503, pp. 1-4 (2004)
DOI
ScienceOn
|
49 |
T. Zhu, J. Li, K. J. Van Vliet, S. Ogata, S. Yip, S. Suresh, “Predictive modeling of nanoindentation-induced homogeneous dislocation nucleation in copper”, J. Mech. Phys Solids, 52, 3, pp. 691-724 (2004)
DOI
ScienceOn
|
50 |
D. A. Scherlis, J.-L. Fattebert, F. Gygi, M. Cococcioni, and N. Marzari, “A unified electrostatic and cavitation model for first-principles molecular dynamics in solution”, J. Chem. Phys., 124, 074103, pp. 1-12 (2006)
DOI
ScienceOn
|
51 |
J. P. Perdew, K. Burke, M. Ernzerhof, “Generalized Gradient Approximation Made Simple”, Phys. Rev. Lett., 77, 18, pp. 3865 - 3868 (1996)
DOI
ScienceOn
|
52 |
P. Erhart, B. Sadigh, A. Caro, “Are there stable long-range ordered Fe1-xCrx compounds?”, Appl. Phys. Lett., 92, 141904, pp. 1-3 (2008)
DOI
ScienceOn
|
53 |
M. P. Ryan, D. E. Williams, R. J. Chater, B. M. Hutton, and D. S. McPhail, “Why stainless steel corrodes”, Nature, 415, 2, pp. 770 - 774 (2002)
DOI
ScienceOn
|
54 |
Y.P. Feng, S.K. Sinha, C.A. Melendres, D.D. Lee, “X-ray off-specular reflectivity studies of electrochemical pitting of Cu surfaces in sodium bicarbonate solution”, Physica B 221 p. 251 (1996, 221, 1-4, pp. 251-256 (1996)
DOI
ScienceOn
|
55 |
D. Roundy, C. R. Krenn, L. Cohen Marvin, J. W. Morris Jr., “Ideal Shear Strengths of fcc Aluminum and Copper”, Phys. Rev. Lett., 82, 13, pp. 2713-2716 (1999)
DOI
ScienceOn
|
56 |
M. J. Buehler, A. C. T. van Duin,W. A. Goddard, “Multiparadigm Modeling of Dynamical Crack Propagation in Silicon Using a Reactive Force Field”, Phy. Rev. Lett., 96, 095505, pp. 1-4 (2006)
DOI
ScienceOn
|
57 |
M. Yamashita, H. Konishi, J. Mizuki, et al., “Nanostructure of Protective Rust Layer on Weathering Steel Examined Using Synchrotron Radiation X-rays”, Materials Trans., 45, 6, pp. 1920-1924 (2004)
DOI
ScienceOn
|
58 |
S.K. Sinha, E.B. Sirota, S. Garoff, H.B. Stanley, “X-ray and neutron scattering from rough surfaces”, Phys. Rev. B, 38, 4, pp. 2297 - 2311 (1988)
DOI
ScienceOn
|
59 |
S. Ogata , J. Li, S. Yip, “Ideal Pure Shear Strength of Aluminum and Copper”, Science, 298, pp. 807-811 (2002)
DOI
PUBMED
ScienceOn
|
60 |
S. C. Hendy, N. J. Laycock, M. P. Ryan, and B. E. Walker, “Ab initio studies of the passive film formed on iron”, Phys. Rev. B, 67, 085407, pp. 1-10 (2003)
DOI
ScienceOn
|
61 |
J. Li and S. Yip, “Atomistic Measures of Materials Strength”, Computer Modelling in Engineering and Sciences, 3, 2, pp. 219-227 (2002)
|
62 |
T. Zhu, J. Li, S. Yip, “Atomistic Configurations and Energetics of Crack Extension in Silicon”, Phys. Rev. Lett., 93, 205504, pp. 1-4 (2004)
DOI
ScienceOn
|
63 |
H.-L. Sit, M. Cococcioni, and N. Marzari, “Realistic Quantitative Descriptions of Electron Transfer Reactions: Diabatic Free-Energy Surfaces from First-Principles Molecular Dynamics”, Phys. Rev. Lett., 97, 028303, pp. 1- 4 (2006)
DOI
ScienceOn
|
64 |
F. Shimizu, S. Ogata and J. Li, “Yield point of metallic glass”, Acta Mater., 54, 16, pp. 4293-4298 (2006)
DOI
ScienceOn
|
65 |
A.C.T. van Duin, A. Strachan, S. Stewman, Q. Zhang, X. Xu, W.A. Goddard, “ReaxFFSiO Reactive Force Field for Silicon and Silicon Oxide Systems”, J. Phys. Chem A, 107, 19, pp. 3803-3811 (2003)
DOI
ScienceOn
|
66 |
J. Wang, J., Li, S. Yip, S. Phillpot, D. Wolf, “Mechanical instabilities of homogeneous crystals”, Phys. Rev. B, 52, 17, pp. 12627 - 12635 (1995)
DOI
ScienceOn
|
67 |
H. Jonsson, G. Mills, K. W. Jacobsen. Classical and Quantum Dynamics in Condensed Phase Simulations. Plenum Press, New York, p.385 (1998)
|
68 |
L. Dubrovinsky et al., “Iron-silica interaction at extreme conditions and the electrically conducting layer at the base of Earth's mantle”, Nature (London), 422, pp. 58-61 (2003)
DOI
ScienceOn
|
69 |
Y. Gu rin, G. S. Was, S. J. Zinkle, “Materials Challenges for Advanced Nuclear Energy Systems”, MRS Bulletin, 34, 1, pp. 10-19 (2009)
|
70 |
C. J. F rst, J. Slycke, K. J. Van Vliet, S. Yip, “Point Defect Concentrations in Metastable Fe-C Alloys”, Phys. Rev. Lett., 96, 175501, pp. 1-4 (2006)
DOI
ScienceOn
|
71 |
S. Teysseyre, and G.S. Was, “Stress Corrosion Cracking of Austenitic Alloys in Supercritical Water”, Corrosion, 62, 12, pp. 1100-1116 (2006)
DOI
ScienceOn
|
72 |
H. You, C.A. Melendres, Z. Nagy, V.A. Maroni, W. Yun, R.M. Yonco, “X-ray-reflectivity study of the copper-water interface in a transmission geometry under in situ electrochemical control”, Phys. Rev. B, 45, 19, pp. 11288 - 11298 (1992)
DOI
ScienceOn
|
73 |
A. Caro, D. A. Crowson, M. Caro, “Classical Many-Body Potential for Concentrated Alloys and the Inversion of Order in Iron-Chromium Alloys”, Phys. Rev. Lett., 95, 075702, pp. 1-4 (2005)
DOI
ScienceOn
|
74 |
M. P. Ryan, R. C. Newman, and G. E. J. Thompson, "An STM Study of the Passive Film Formed on Iron in Borate Buffer Solution", Electrochem. Soc., 142, 10, p. L177-L179 (1995)
DOI
ScienceOn
|
75 |
K. S. Cheung and S. Yip, “A molecular-dynamics simulation of crack-tip extension: The brittle-to-ductile transition”, Modell. Simul. Mater. Sci. Eng., 2, pp. 865-892 (1994)
DOI
ScienceOn
|
76 |
T. Kwok, P. S. Ho, S. Yip, 'Molecular-dynamics studies of grain-boundary diffusion. II. Vacancy migration, diffusion mechanism, and kinetics', Phys. Rev. B, 29, 10, pp. 5363 - 5371 (1984b)
DOI
|
77 |
V. S. Battaglia and J. Newman, “Modeling of a Growing Oxide Film: The Iron/Iron Oxide System”, J. Electrochem. Soc., 142, 5, pp. 1423-1430 (1995)
DOI
ScienceOn
|
78 |
G.S. Was, B.Alexandreanu, P. Andresen, and M. Kumar, Mat. Res. Soc. Symp. Proc. 819, N2.1.1 (2004, “Role of Coincident Site Lattice Boundaries in Creep and Stress Corrosion Cracking”, Mat. Res. Soc. Symp. Proc., 819, p. N2.1.1 (2004)
|
79 |
M. Tang and S. Yip, “Lattice instability in -SiC and simulation of brittle fracture”, J. Appl. Phys., 76, 5, pp. 2719- 2725 (1994)
DOI
ScienceOn
|
80 |
K. S. Cheung, A. S. Argon, S. Yip, “Activation analysis of dislocation nucleation from crack tip in alpha-Fe”, J. Appl. Phys., 69, 4, pp. 2088-2096 (1991)
DOI
|
81 |
M. Ropo, K. Kokko, M. P. J. Punkkinen, S. Hogmark, J. Kollár, B. Johansson, L. Vitos, “Theoretical evidence of the compositional threshold behavior of FeCr surfaces”, Phys. Rev. B, 76, 220401, pp. 1-4 (2007)
DOI
ScienceOn
|
82 |
K. Mizushima, S. Yip, E. Kaxiras, “Ideal crystal stability and pressure-induced phase transition in silicon”, Phys. Rev. B, 50, 20, pp. 14952 - 14959 (1994)
DOI
ScienceOn
|
83 |
C. Cabet, J. Jang, J. Konys, P.F. Tortorelli, “Environmental Degradation of Materials in Advanced Reactors”, MRS Bulletin, 34, 1, pp. 35-39 (2009)
DOI
|
84 |
Y. Fujii, E. Yanase, K. Arai, "Depth profiling of the strain distribution in the surface layer using X-ray diffraction at small glancing angle of incidence", Appl. Surf. Sci., 244, 1- 4, p. 230 (2005)
DOI
ScienceOn
|
85 |
S. C. Hendy, N. J. Laycock, and M. P. Ryan, “Atomistic Modeling of Cation Transport in the Passive Film on Iron and Implications for Models of Growth Kinetics”, J. Electrochem. Soc., 152, 8, p. B271-B276 (2005)
DOI
ScienceOn
|
86 |
J. Diefenbacher, M. McKelvy, A.V.G. Chizmeshya, G.H. Wolf, “Externally controlled pressure and temperature microreactor for in situ x-ray diffraction, visual and spectroscopic reaction investigations under supercritical and subcritical conditions”, Rev. Sci. Inst., 76, 1, pp. 015103-015101 (2005)
DOI
ScienceOn
|
87 |
J-P. Bonal, A. Kohyama, Jaap van der Laan, L. Snead, “Graphite, Ceramics, and Ceramic Composites for High- Temperature Nuclear Power Systems”, MRS Bulletin, 34, 1, pp. 28-34 (2009)
DOI
|
88 |
W. G. Hoover, A. C. Holt, D. R. Squire, “Adiabatic elastic constants for argon. theory and Monte Carlo calculations”, Physica, 44, 3, pp. 437-443 (1969)
DOI
ScienceOn
|
89 |
N. Cabrera and N. F. Mott, 'Theory of the oxidation of metals', Rep. Prog. Phys., 12, pp. 163-184 (1948/1949)
DOI
ScienceOn
|
90 |
T. Allen, H. Burlet, R.K. Nanstad, M. Samaras, S. Ukai, “Advanced Structural Materials and Cladding”, MRS Bulletin, 34, 1, pp. 20-27 (2009)
DOI
|
91 |
B. Alexandreanu, B.H. Sencer, V. Thaveeprunsriporn, G.S. Was, "The effect of grain boundary character distribution on the high temperature deformation behavior of Ni-16Cr- 9Fe alloys", Acta Materialia, 51, 13, pp. 3831-3848 (2003)
DOI
ScienceOn
|
92 |
D. Wolf. in Handbook of Material Modeling, sec. 6.9 Springer (2005)
|
93 |
L. Malerba, A. Caro, J. Wallenius, “Multiscale modelling of radiation damage and phase transformations: The challenge of FeCr alloys”, J. Nuc. Matls, accepted, (2008)
DOI
ScienceOn
|
94 |
A. Yilmazbayhan, E. Breval, A. T. Motta, R.J. Comstock, "Transmission electron microscopy examination of oxide layers formed on Zr alloys", J. Nuc. Matls, 349, 3, pp. 265-281 (2006)
DOI
ScienceOn
|
95 |
M. Yamashita, H. Konishi, T. Kozakura, et al., “In situ observation of initial rust formation process on carbon steel under Na2SO4 and NaCl solution films with wet/dry cycles using synchrotron radiation X-rays”, Corrosion Science, 47, 10, pp. 2492-2498 (2005)
DOI
ScienceOn
|
96 |
B. deCelis, A. S. Argon, S. Yip, “Molecular dynamics simulation of crack tip processes in alpha-iron and copper”, J. Appl. Phys., 54, 9, p. 4864 (1983)
DOI
ScienceOn
|
97 |
R. Hill, “On the elasticity and stability of perfect crystals at finite strain”, Math. Proc. Camb. Phil. Soc., 77, 1, p. 225 (1975)
DOI
ScienceOn
|
98 |
J. Tersoff, “Modeling solid-state chemistry: Interatomic potentials for multicomponent systems”, Phys. Rev. B, 39, 8, pp. 5566 - 5568 (1989)
DOI
ScienceOn
|
99 |
C.-M. Liao, J.M. Olive, M. Gao, R.P. Wei, “In-Situ Monitoring of Pitting Corrosion in Aluminum Alloy 2024”, Corrosion, 54, 6, p. 451-458 (1998)
DOI
ScienceOn
|
100 |
D. Petti, D. Crawford, N. Chauvin, “Fuels for Advanced Nuclear Energy Systems”, MRS Bulletin, 34, 1, pp. 40-45 (2009)
DOI
|
101 |
M. Tang and S. Yip, 'Atomic Size Effects in Pressure- Induced Amorphization of a Binary Covalent Lattice', Phys. Rev. Lett., 75, 14, pp. 2738 - 2741 (1995)
DOI
ScienceOn
|
102 |
J. R. Rice, “Dislocation nucleation from a crack tip: An analysis based on the Peierls concept”, J. Mech. Phys. Solids, 40, 2, pp. 239-271 (1992)
DOI
ScienceOn
|
103 |
W. Weber, A. Navrotsky, S. Stefanovsky, E. Vance, E. Vernaz, “Materials Science of High-Level Nuclear Waste Immobilization”, MRS Bulletin, 34, 1, pp. 46-53 (2009)
DOI
|
104 |
H. J. Kulik, M. Cococcioni, D. A. Scherlis, and N. Marzari, “Density Functional Theory in Transition-Metal Chemistry: A Self-Consistent Hubbard U Approach”, Phys. Rev. Lett., 97, 103001, pp. 1-4 (2006)
DOI
ScienceOn
|
105 |
F. Cleri, J. Wang, S. Yip, “Lattice instability analysis of a prototype intermetallic system under stress”, J. Appl. Phys., 77, 4, p. 1449 (1995)
DOI
ScienceOn
|
106 |
F. H. Stillinger and T. A. Weber, “Computer simulation of local order in condensed phases of silicon”, Phys. Rev. B, 31, 8, pp. 5262-5271 (1985)
DOI
ScienceOn
|
107 |
C. G. Van de Walle and J. Neugebauer, “Universal alignment of hydrogen levels in semiconductors, insulators and solutions”, Nature, 423, pp. 626 - 628 (2003)
DOI
ScienceOn
|
108 |
V. Maurice, G. Despert, S. Zanna, M. P. Bacos, and P. Marcus, “Self-assembling of atomic vacancies at an oxide/intermetallic alloy interface”, Nature Materials, 3, pp. 687-691 (2004)
DOI
ScienceOn
|
109 |
T. Zhu, J. Li, A. Samanta, H. G. Kim, S. Suresh, “Interfacial plasticity governs strain rate sensitivity and ductility in nanostructured metals”, Proc. Nat. Acad. Sci, 104, 9, pp. 3031-3036 (2007)
DOI
ScienceOn
|
110 |
C.T. Fujii, R.A. Meussner, “The Mechanism of the High- Temperature Oxidation of Iron-Chromium Alloys in Water Vapor”, J. Electrochem. Soc., 111, pp. 1215-1221 (1964)
DOI
|
111 |
J. Li, Ph.D. Thesis, MIT, (2000)
|
112 |
P. Hohenberg, W. Kohn, “Inhomogeneous Electron Gas”, Physical Review, 136, 3B, pp. 864-871 (1964)
DOI
|
113 |
K. S. Cheung, R. J. Harrison, S. Yip, “Stress induced martensitic transition in a molecular dynamics model of alpha-iron”, J. Appl. Phys., 71, 8, pp. 4009-4014 (1992)
DOI
|
114 |
M.Born and K. Huang. Dynamical theory of Crystal Lattices. Clarendon, Oxford (1956)
|
115 |
S.M. Bruemmer, “Linking Grain Boundary Structure and Composition to Intergranular Stress Corrosion Cracking of Austenitic Stainless Steels”, MRS Symposium Proceedings, 819, 2.2.1, pp. 1-10 (2004)
|
116 |
S. M. Bruemmer, G.S. Was, “Microstructural and microchemical mechanisms controlling intergranular stress corrosion cracking in light-water-reactor systems”, Journal of Nuclear Materials, 216, pp. 348-363 (1994)
DOI
ScienceOn
|