-
1
-
-
0034188113
-
Dynamic fracture of silicon: Concurrent simulation of quantum electrons, classical atoms, and the continuum
-
Abraham, F.F., Bernstein, N., Broughton, J.Q., Hess, D., 2000. Dynamic fracture of silicon: concurrent simulation of quantum electrons, classical atoms, and the continuum solid. MRS Bull. 25 (5), 27-32.
-
(2000)
Solid. MRS Bull.
, vol.25
, Issue.5
, pp. 27-32
-
-
Abraham, F.F.1
Bernstein, N.2
Broughton, J.Q.3
Hess, D.4
-
2
-
-
63849327699
-
Hybrid atomistic simulation methods for materials systems
-
Bernstein, N., Kermode, J.R., Csanyi, G., 2009. Hybrid atomistic simulation methods for materials systems. Rep. Prog. Phys. 72, 2.
-
(2009)
Rep. Prog. Phys.
, vol.72
, pp. 2
-
-
Bernstein, N.1
Kermode, J.R.2
Csanyi, G.3
-
3
-
-
34548391749
-
General-stacking-fault energies in highly strained metallic environments: Ab initio calculations
-
Brandl, C., Derlet, P.M., Van Swygenhoven, H., 2007. General-stacking- fault energies in highly strained metallic environments: ab initio calculations. Phys. Rev. B (Condens. Matter Mater. Phys.) 76 (5) 054124-1.
-
(2007)
Phys. Rev. B (Condens. Matter Mater. Phys.)
, vol.76
, Issue.5
, pp. 054124-054121
-
-
Brandl, C.1
Derlet, P.M.2
Van Swygenhoven, H.3
-
4
-
-
17244374413
-
Concurrent coupling of length scales: Methodology and application
-
Broughton, J.Q., Abraham, F.F., Bernstein, N., Kaxiras, E., 1999. Concurrent coupling of length scales: methodology and application. Phys. Rev. B 60 (4), 2391-2403.
-
(1999)
Phys. Rev. B
, vol.60
, Issue.4
, pp. 2391-2403
-
-
Broughton, J.Q.1
Abraham, F.F.2
Bernstein, N.3
Kaxiras, E.4
-
5
-
-
0000860879
-
Brittle-ductile transition in intrinsic fracture behavior of crystals
-
Cheung, K.S., Yip, S., 1990. Brittle-ductile transition in intrinsic fracture behavior of crystals. Phys. Rev. Lett. 65 (22).
-
(1990)
Phys. Rev. Lett.
, vol.65
, Issue.22
-
-
Cheung, K.S.1
Yip, S.2
-
6
-
-
20344388522
-
Multiscale simulations in simple metals: A density-functional-based methodology
-
Choly, N., Lu, G., E, W., Kaxiras, E., 2005. Multiscale simulations in simple metals: a density-functional-based methodology. Phys. Rev. B 71, 9.
-
(2005)
Phys. Rev. B
, vol.71
, pp. 9
-
-
Choly, N.1
Lu, G.E.W.2
Kaxiras, E.3
-
7
-
-
19744381314
-
Learn on the fly: A hybrid classical and quantum-mechanical molecular dynamics simulation
-
Csanyi, G., Albaret, T., Payne, M.C., De Vita, A., 2004. Learn on the fly: a hybrid classical and quantum-mechanical molecular dynamics simulation. Phys. Rev. Lett. 93, 17.
-
(2004)
Phys. Rev. Lett.
, vol.93
, pp. 17
-
-
Csanyi, G.1
Albaret, T.2
Payne, M.C.3
De Vita, A.4
-
8
-
-
33645743150
-
Analysis and minimization of dislocation interactions with atomistic/continuum interfaces
-
Dewald, M., Curtin, W.A., 2006. Analysis and minimization of dislocation interactions with atomistic/continuum interfaces. Model. Simul. Mater. Sci. Eng. 14 (3), 497-514.
-
(2006)
Model. Simul. Mater. Sci. Eng.
, vol.14
, Issue.3
, pp. 497-514
-
-
Dewald, M.1
Curtin, W.A.2
-
9
-
-
84940492598
-
Interatomic potentials from 1st-principles calculations-the force-matching method
-
Ercolessi, F., Adams, J.B., 1994. Interatomic potentials from 1st-principles calculations-the force-matching method. Europhys. Lett. 26 (8), 583-588.
-
(1994)
Europhys. Lett.
, vol.26
, Issue.8
, pp. 583-588
-
-
Ercolessi, F.1
Adams, J.B.2
-
10
-
-
0034832272
-
Effect of crack blunting on the competition between dislocation nucleation and cleavage
-
DOI 10.1016/S0022-5096(00)00042-9
-
Fischer, L.L., Beltz, G.E., 2001. Effect of crack blunting on the competition between dislocation nucleation and cleavage. J. Mech. Phys. Solids 49, 635-654. (Pubitemid 32875518)
-
(2001)
Journal of the Mechanics and Physics of Solids
, vol.49
, Issue.3
, pp. 635-654
-
-
Fischer, L.L.1
Beltz, G.E.2
-
11
-
-
13444273052
-
Characterization and visualization of the lattice misfit associated with dislocation cores
-
DOI 10.1016/j.actamat.2004.11.027, PII S1359645404007062
-
Hartley, C.S., Mishin, Y., 2005. Characterization and visualization of the lattice misfit associated with dislocation cores. Acta Mater. 53 (5), 1313-1321. (Pubitemid 40200573)
-
(2005)
Acta Materialia
, vol.53
, Issue.5
, pp. 1313-1321
-
-
Hartley, C.S.1
Mishin, Y.2
-
12
-
-
79957828957
-
Ductile processes at aluminum crack tips: Comparison of orbital-free density functional theory with classical potential predictions
-
Hung, L., Carter, E.A., 2011. Ductile processes at aluminum crack tips: comparison of orbital-free density functional theory with classical potential predictions. Modelling Simulation Mater. Sci. Eng. 19, 045002.
-
(2011)
Modelling Simulation Mater. Sci. Eng.
, vol.19
, pp. 045002
-
-
Hung, L.1
Carter, E.A.2
-
13
-
-
0033535261
-
Locality of the density matrix in metals, semiconductors, and insulators
-
Ismail-Beigi, S., Arias, T.A., 1999. Locality of the density matrix in metals, semiconductors, and insulators. Phys. Rev. Lett. 82 (10), 2127-2130. (Pubitemid 129306057)
-
(1999)
Physical Review Letters
, vol.82
, Issue.10
, pp. 2127-2130
-
-
Ismail-Beigi Sohrab1
Arias, T.A.2
-
14
-
-
55249110015
-
Low-speed fracture instabilities in a brittle crystal
-
Kermode, J.R., Albaret, T., Sherman, D., Bernstein, N., Gumbsch, P., Payne, M.C., Csanyi, G., De Vita, A., 2008. Low-speed fracture instabilities in a brittle crystal. Nature 455 (7217) 1224-U41.
-
(2008)
Nature
, vol.455
, Issue.7217
-
-
Kermode, J.R.1
Albaret, T.2
Sherman, D.3
Bernstein, N.4
Gumbsch, P.5
Payne, M.C.6
Csanyi, G.7
De Vita, A.8
-
15
-
-
80054848502
-
DFT embedding and coarse graining techniques
-
Kermode, J., Steven, W., Csäanyi, Gbäor, Payne, Mike, 2009. DFT embedding and coarse graining techniques. Multiscale Simul. Methods Mol. Sci. 42, 215-228.
-
(2009)
Multiscale Simul. Methods Mol. Sci.
, vol.42
, pp. 215-228
-
-
Kermode, J.1
Steven, W.2
Gbäor, C.3
Mike, P.4
-
16
-
-
18144432388
-
Crack tip dislocation nucleation in FCC solids
-
F Knap, J., Sieradzki, K., 1999. Crack tip dislocation nucleation in FCC solids. Phys. Rev. Lett. 82 (8), 1700.
-
(1999)
Phys. Rev. Lett.
, vol.82
, Issue.8
, pp. 1700
-
-
Knap, F.J.1
Sieradzki, K.2
-
17
-
-
35949007146
-
Ab-initio molecular dynamics for open shells transition-metals
-
Kresse, G., Hafner, J., 1993. Ab-initio molecular dynamics for open shells transition-metals. Phys. Rev. B 48 (17), 13115-13118.
-
(1993)
Phys. Rev. B
, vol.48
, Issue.17
, pp. 13115-13118
-
-
Kresse, G.1
Hafner, J.2
-
18
-
-
0028763270
-
Norm-conserving and ultrasoft pseudopotentials for first-row and transition-elements
-
Kresse, G., Hafner, J., 1994. Norm-conserving and ultrasoft pseudopotentials for first-row and transition-elements. J. Phys.-Condens. Matter 6 (40), 8245-8257.
-
(1994)
J. Phys.-Condens. Matter
, vol.6
, Issue.40
, pp. 8245-8257
-
-
Kresse, G.1
Hafner, J.2
-
19
-
-
34147122509
-
An improved QM/MM approach for metals
-
Liu, Y., Lu, G., Chen, Z., Kioussis, N., 2007. An improved QM/MM approach for metals. Modelling Simulation Mater. Sci. Eng. 15, 275.
-
(2007)
Modelling Simulation Mater. Sci. Eng.
, vol.15
, pp. 275
-
-
Liu, Y.1
Lu, G.2
Chen, Z.3
Kioussis, N.4
-
20
-
-
33244470401
-
From electrons to finite elements: A concurrent multiscale approach for metals
-
Lu, G., Tadmor, E.B., Kaxiras, E., 2006. From electrons to finite elements: a concurrent multiscale approach for metals. Phys. Rev. B 73, 2.
-
(2006)
Phys. Rev. B
, vol.73
, pp. 2
-
-
Lu, G.1
Tadmor, E.B.2
Kaxiras, E.3
-
21
-
-
0000720337
-
High-precision sampling for Briliouin-zone integration in metals
-
Methfessel, M., Paxton, A.T., 1989. High-precision sampling for Briliouin-zone integration in metals. Phys. Rev. B 40 (6), 3616-3621.
-
(1989)
Phys. Rev. B
, vol.40
, Issue.6
, pp. 3616-3621
-
-
Methfessel, M.1
Paxton, A.T.2
-
22
-
-
70350638572
-
A unified frame work and performance benchmark of fourteen atomistic/continuum coupling methods
-
Miller, R.E., Tadmor, E.B., 2009. A unified frame work and performance benchmark of fourteen atomistic/continuum coupling methods. Modelling Simulation Mater. Sci. Eng. 17, 053001.
-
(2009)
Modelling Simulation Mater. Sci. Eng.
, vol.17
, pp. 053001
-
-
Miller, R.E.1
Tadmor, E.B.2
-
23
-
-
0000484342
-
Interatomic potentials for monoatomic metals from experimental data and ab initio calculations
-
Mishin, Y., Farkas, D., Mehl, M.J., Papaconstantopoulos, D.A., 1999. Interatomic potentials for monoatomic metals from experimental data and ab initio calculations. Phys. Rev. B (Condens. Matter Mater. Phys.) 59 (5), 3393-3407.
-
(1999)
Phys. Rev. B (Condens. Matter Mater. Phys.)
, vol.59
, Issue.5
, pp. 3393-3407
-
-
Mishin, Y.1
Farkas, D.2
Mehl, M.J.3
Papaconstantopoulos, D.A.4
-
24
-
-
43749120253
-
VESTA: A three-dimensional visualization system for electronic and structural analysis
-
DOI 10.1107/S0021889808012016, PII S0021889808012016
-
Momma, K., Izumi, F., 2008. VESTA: a three-dimensional visualization system for electronic and structural analysis. J. Appl. Crystallogr. 41 (3), 653-658. (Pubitemid 351693898)
-
(2008)
Journal of Applied Crystallography
, vol.41
, Issue.3
, pp. 653-658
-
-
Momma, K.1
Izumi, F.2
-
25
-
-
77957718154
-
Coupling quantum and continuum scales to predict crack tip dislocation nucleation
-
Nair, A.K., Warner, D.H., Hennig, R.G., Curtin, W.A., 2010. Coupling quantum and continuum scales to predict crack tip dislocation nucleation. Scr. Mater. 63 (12), 1212-1215.
-
(2010)
Scr. Mater.
, vol.63
, Issue.12
, pp. 1212-1215
-
-
Nair, A.K.1
Warner, D.H.2
Hennig, R.G.3
Curtin, W.A.4
-
26
-
-
0035426110
-
Hybrid finite-element/molecular-dynamics/electronic-density-functional approach to materials simulations on parallel computers
-
DOI 10.1016/S0010-4655(01)00203-X, PII S001046550100203X
-
Ogata, S., Lidorikis, E., Shimojo, F., Nakano, A., Vashishta, P., Kalia, R.K., 2001. Hybrid finite-element/molecular-dynamics/electronic-density- functional approach to materials simulations on parallel computers. Comput. Phys. Commun. 138 (2), 143-154. (Pubitemid 32691051)
-
(2001)
Computer Physics Communications
, vol.138
, Issue.2
, pp. 143-154
-
-
Ogata, S.1
Lidorikis, E.2
Shimojo, F.3
Nakano, A.4
Vashishta, P.5
Kalia, R.K.6
-
27
-
-
2942543208
-
2O on fracture initiation in silicon: A hybrid electronic-density-functional/molecular-dynamics study
-
Ogata, S., Shimojo, F., Kalia, R.K., Nakano, A., Vashishta, P., 2004. Environmental effects of H2O on fracture initiation in silicon: a hybrid electronic-density-functional/molecular-dynamics study. J. Appl. Phys. 95(10), 5316-5323.
-
(2004)
J. Appl. Phys.
, vol.95
, Issue.10
, pp. 5316-5323
-
-
Ogata, S.1
Shimojo, F.2
Kalia, R.K.3
Nakano, A.4
Vashishta, P.5
-
28
-
-
79952364100
-
A comparative study of fracture in Al: Quantum mechanical vs. empirical atomistic description
-
Peng, Q., Lu, G., 2011. A comparative study of fracture in Al: quantum mechanical vs. empirical atomistic description. J. Mech. Phys. Solids 59, 775-786.
-
(2011)
J. Mech. Phys. Solids
, vol.59
, pp. 775-786
-
-
Peng, Q.1
Lu, G.2
-
29
-
-
0002851019
-
-
Ziesche, P., Eschrig, H. (Eds.) Akademie Verlag, Berlin
-
Perdew, J.P., 1991. Electronic Structure of Solids 91. In: Ziesche, P., Eschrig, H. (Eds.), Akademie Verlag, Berlin, pp. 11-20.
-
(1991)
Electronic Structure of Solids 91
, pp. 11-20
-
-
Perdew, J.P.1
-
30
-
-
26144450583
-
Self-interaction correction to density-functional approximations for many-electron systems
-
Perdew, J.P., Zunger, A., 1981. Self-interaction correction to density-functional approximations for many-electron systems. Phys. Rev. B 23 (10), 5048-5079.
-
(1981)
Phys. Rev. B
, vol.23
, Issue.10
, pp. 5048-5079
-
-
Perdew, J.P.1
Zunger, A.2
-
31
-
-
0011282183
-
Dislocation nucleation from a crack tip. An analysis based on the Peierls concept
-
Rice, J.R., 1992. Dislocation nucleation from a crack tip. An analysis based on the Peierls concept. J. Mech. Phys. Solids 40 (2), 239-271.
-
(1992)
J. Mech. Phys. Solids
, vol.40
, Issue.2
, pp. 239-271
-
-
Rice, J.R.1
-
32
-
-
0041471586
-
The emission of dislocations from crack tips: A critical assessment
-
DOI 10.1016/S0921-5093(03)00109-6
-
Schoeck, G., 2003.The emission of dislocations from crack tips-a critical assessment. Mater. Sci. Eng. A-Struct. Mater. Properties Microstruct. Process. 356 (1-2), 93-101. (Pubitemid 37008017)
-
(2003)
Materials Science and Engineering A
, vol.356
, Issue.1-2
, pp. 93-101
-
-
Schoeck, G.1
-
33
-
-
0033100627
-
Adaptive finite element approach to atomic-scale mechanics-the quasi continuum method
-
Shenoy, V.B., Miller, R., Tadmor, E.B., Rodney, D., Phillips, R., Ortiz, M., 1999a. Adaptive finite element approach to atomic-scale mechanics-the quasi continuum method. J. Mech. Phys. Solids 47(3), 611-642.
-
(1999)
J. Mech. Phys. Solids
, vol.47
, Issue.3
, pp. 611-642
-
-
Shenoy, V.B.1
Miller, R.2
Tadmor, E.B.3
Rodney, D.4
Phillips, R.5
Ortiz, M.6
-
34
-
-
0033100627
-
Anadaptive finite element approach to atomic-scale mechanics-the quasi continuum method
-
Shenoy, V.B.,Miller, R.,Tadmor, E.B., Rodney, D., Phillips, R.,Ortiz, M.,1999b. Anadaptive finite element approach to atomic-scale mechanics-the quasi continuum method. J. Mech. Phys. Solids 47 (3), 611-642.
-
(1999)
J. Mech. Phys. Solids
, vol.47
, Issue.3
, pp. 611-642
-
-
Shenoy, V.B.1
Miller, R.2
Tadmor, E.B.3
Rodney, D.4
Phillips, R.5
Ortiz, M.6
-
35
-
-
0037042980
-
Coupled atomistic and discrete dislocation plasticity
-
Shilkrot, L.E., Miller, R.E., Curtin, W.A., 2002. Coupled atomistic and discrete dislocation plasticity. Phys. Rev. Lett. 89, 2.
-
(2002)
Phys. Rev. Lett.
, vol.89
, pp. 2
-
-
Shilkrot, L.E.1
Miller, R.E.2
Curtin, W.A.3
-
36
-
-
1442285900
-
Multiscale plasticity modeling: Coupled atomistics and discrete dislocation mechanics
-
Shilkrot, L.E., Miller, R.E., Curtin, W.A., 2004. Multiscale plasticity modeling: coupled atomistics and discrete dislocation mechanics. J. Mech. Phys. Solids 52 (4), 755-787.
-
(2004)
J. Mech. Phys. Solids
, vol.52
, Issue.4
, pp. 755-787
-
-
Shilkrot, L.E.1
Miller, R.E.2
Curtin, W.A.3
-
37
-
-
0015096925
-
Lattice trapping of fracture cracks
-
Thomson, R., Hsieh, C., Rana, V., 1971. Lattice trapping of fracture cracks. J. Appl. Phys. 42 (8), 3154-&.
-
(1971)
J. Appl. Phys.
, vol.42
, Issue.8
, pp. 3154
-
-
Thomson, R.1
Hsieh, C.2
Rana, V.3
-
38
-
-
20544463457
-
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
-
Vanderbilt, D., 1990. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B 41 (11), 7892-7895.
-
(1990)
Phys. Rev. B
, vol.41
, Issue.11
, pp. 7892-7895
-
-
Vanderbilt, D.1
-
39
-
-
0032679417
-
Surface relaxation and stress of fcc metals: Cu, Ag, Au, Ni, Pd, Pt, Al and Pb
-
Wan, J., Fan, Y.L., Gong, D.W., Shen, S.G., Fan, X.Q., 1999. Surface relaxation and stress of fcc metals: Cu, Ag, Au, Ni, Pd, Pt, Al and Pb. Model. Simul. Mater. Sci. Eng. 7 (2), 189-206.
-
(1999)
Model. Simul. Mater. Sci. Eng.
, vol.7
, Issue.2
, pp. 189-206
-
-
Wan, J.1
Fan, Y.L.2
Gong, D.W.3
Shen, S.G.4
Fan, X.Q.5
-
40
-
-
0037182439
-
Flexible ab initio boundary conditions: Simulating isolated dislocations in bcc Mo and Ta
-
F Woodward, C., Rao, S.I., 2002a. Flexible ab initio boundary conditions: simulating isolated dislocations in bcc Mo and Ta. Phys. Rev. Lett. 88, 21.
-
(2002)
Phys. Rev. Lett.
, vol.88
, pp. 21
-
-
Woodward, C.F.1
Rao, S.I.2
-
41
-
-
0037182439
-
Flexible Ab initio boundary conditions: AR simulating isolated dislocations in bcc Mo and Ta
-
Woodward, C., Rao, S.I., 2002b. Flexible Ab initio boundary conditions: AR simulating isolated dislocations in bcc Mo and Ta. Phys. Rev. Lett. 88 (21) 216402-1.
-
(2002)
Phys. Rev. Lett.
, vol.88
, Issue.21
, pp. 216402-216401
-
-
Woodward, C.1
Rao, S.I.2
-
42
-
-
38849141530
-
Prediction of dislocation cores in aluminum from density functional theory
-
Woodward, C., Trinkle, D.R., Hector, L.G., Olmsted, D.L., 2008. Prediction of dislocation cores in aluminum from density functional theory. Phys. Rev. Lett. 100 (4), 4.
-
(2008)
Phys. Rev. Lett.
, vol.100
, Issue.4
, pp. 4
-
-
Woodward, C.1
Trinkle, D.R.2
Hector, L.G.3
Olmsted, D.L.4
|