-
1
-
-
0028382717
-
Structure and Energetics of Alumina Surfaces Calculated from First Principles
-
I. Manssidis and M. J. Gillan, "Structure and Energetics of Alumina Surfaces Calculated from First Principles," J. Am. Ceram. Soc., 77 (2) 335-38 (1994).
-
(1994)
J. Am. Ceram. Soc.
, vol.77
, Issue.2
, pp. 335-338
-
-
Manssidis, I.1
Gillan, M.J.2
-
2
-
-
33744624918
-
The ab initio Energetics of Oxides
-
M. J. Gillan, J. Manassidis, and A. De Vita, "The ab initio Energetics of Oxides," Phil. Mag. B., 69, 879 (1994).
-
(1994)
Phil. Mag. B.
, vol.69
, pp. 879
-
-
Gillan, M.J.1
Manassidis, J.2
De Vita, A.3
-
3
-
-
0001758902
-
First-Principles Study of a Tilt Grain Boundary in Rutile
-
I. Dawson, P. D. Bristowe, M-H. Lee, and M. C. Payne, "First-Principles Study of a Tilt Grain Boundary in Rutile," Phys. Rev. B, 54, 13727-33 (1996).
-
(1996)
Phys. Rev. B
, vol.54
, pp. 13727-13733
-
-
Dawson, I.1
Bristowe, P.D.2
Lee, M.-H.3
Payne, M.C.4
-
5
-
-
0004451394
-
z and Its Relation to Superconductivity
-
z and Its Relation to Superconductivity," Mol. Simul., 12, 141-53 (1994).
-
(1994)
Mol. Simul.
, vol.12
, pp. 141-153
-
-
Ceder, G.1
-
8
-
-
0001018107
-
x; Possible Annealing of Oxygen Vacancies at 300 K
-
x; Possible Annealing of Oxygen Vacancies at 300 K," Phys. Rev. B, 42, 4770-73 (1990).
-
(1990)
Phys. Rev. B
, vol.42
, pp. 4770-4773
-
-
Veal, B.W.1
You, H.2
Paulikas, A.P.3
Shi, H.4
Fang, Y.5
Downey, J.W.6
-
10
-
-
0000452056
-
First-Principles Statistical Mechanics of Semiconductor Alloys and Intermetallic Compounds
-
Plenum Press, New York
-
A. Zunger, "First-Principles Statistical Mechanics of Semiconductor Alloys and Intermetallic Compounds"; in Statics and Dynamics of Alloy Phase Transformations. Plenum Press, New York, 1994.
-
(1994)
Statics and Dynamics of Alloy Phase Transformations
-
-
Zunger, A.1
-
11
-
-
0006747517
-
Cluster Approach to Order-Disorder Transformations in Alloys
-
H. Ehrenreich and D. Turnbull, (Eds.). Academic Press, New York
-
D. de Fontaine, "Cluster Approach to Order-Disorder Transformations in Alloys"; pp. 33-176 in Solid State Physics. H. Ehrenreich and D. Turnbull, (Eds.). Academic Press, New York, 1994.
-
(1994)
Solid State Physics
, pp. 33-176
-
-
De Fontaine, D.1
-
13
-
-
0027558019
-
A Derivation of the Ising Model for the Computation of Phase Diagrams
-
G. Ceder, "A Derivation of the Ising Model for the Computation of Phase Diagrams," Comput. Mater. Sci., 1 (2) 144-50 (1993).
-
(1993)
Comput. Mater. Sci.
, vol.1
, Issue.2
, pp. 144-150
-
-
Ceder, G.1
-
14
-
-
48549112275
-
Generalized Cluster Description of Multicomponent Systems
-
J. M. Sanchez, F. Ducastelle, and D. Gratias, "Generalized Cluster Description of Multicomponent Systems, Physica A, 128, 334-50 (1984).
-
(1984)
Physica A
, vol.128
, pp. 334-350
-
-
Sanchez, J.M.1
Ducastelle, F.2
Gratias, D.3
-
16
-
-
0001669565
-
3Al
-
3Al," Phys. Rev. B, 56, R5705-R5708 (1997).
-
(1997)
Phys. Rev. B
, vol.56
-
-
Althoff, J.D.1
Morgan, D.2
De Fontaine, D.3
Asta, M.4
Foiles, S.M.5
Johnson, D.D.6
-
17
-
-
0000338335
-
Contribution of the Vibrational Free Energy to Phase Stability in Substitutional Alloys: Methods and Trends
-
G. D. Garbulsky and G. Ceder, "Contribution of the Vibrational Free Energy to Phase Stability in Substitutional Alloys: Methods and Trends," Phys. Rev. B, 53 (14) 8993-9001 (1996).
-
(1996)
Phys. Rev. B
, vol.53
, Issue.14
, pp. 8993-9001
-
-
Garbulsky, G.D.1
Ceder, G.2
-
18
-
-
0002282682
-
Linear-Programming Method for Obtaining Effective Cluster Interactions in Alloys from Total Energy Calculations: Application to the fcc Pd-V System
-
G. D. Garbulsky and G. Ceder, "Linear-Programming Method for Obtaining Effective Cluster Interactions in Alloys from Total Energy Calculations: Application to the fcc Pd-V System," Phys. Rev. B, 51 (1) 67-72 (1995).
-
(1995)
Phys. Rev. B
, vol.51
, Issue.1
, pp. 67-72
-
-
Garbulsky, G.D.1
Ceder, G.2
-
19
-
-
0000482765
-
A Convergent Real-Space Expansion for Configurational Disorder in Ionic Systems
-
G. Ceder, G. D. Garbulsky, and P. D. Tepesch, "A Convergent Real-Space Expansion for Configurational Disorder in Ionic Systems," Phys. Rev. B, 51, 11257-61 (1995).
-
(1995)
Phys. Rev. B
, vol.51
, pp. 11257-11261
-
-
Ceder, G.1
Garbulsky, G.D.2
Tepesch, P.D.3
-
20
-
-
34548433670
-
Theory of the Dielectric Constants of Alkali Halide Crystals
-
B. G. Dick and A. W. Overhauser, "Theory of the Dielectric Constants of Alkali Halide Crystals," Phys. Rev., 112, 90-103 (1958).
-
(1958)
Phys. Rev.
, vol.112
, pp. 90-103
-
-
Dick, B.G.1
Overhauser, A.W.2
-
22
-
-
0030078989
-
Pair Potentials in Atomistic Computer Simulations
-
V. Vitek, "Pair Potentials in Atomistic Computer Simulations," MRS Bull. 21, 20 (1996).
-
(1996)
MRS Bull.
, vol.21
, pp. 20
-
-
Vitek, V.1
-
23
-
-
0030080584
-
The Shell Model and Interatomic Potentials for Ceramics
-
M. Stoneham, J. Harding, and T. Harker, "The Shell Model and Interatomic Potentials for Ceramics," MRS Bull., 21, 29 (1996).
-
(1996)
MRS Bull.
, vol.21
, pp. 29
-
-
Stoneham, M.1
Harding, J.2
Harker, T.3
-
24
-
-
0008705549
-
Molecular Dynamics Simulation of Fluoride-Perovskites
-
G. W. Watson, S. C. Parker, and A. Wall, "Molecular Dynamics Simulation of Fluoride-Perovskites," J. Phys.: Condens. Matter, 4, 2097-108 (1992).
-
(1992)
J. Phys.: Condens. Matter
, vol.4
, pp. 2097-2108
-
-
Watson, G.W.1
Parker, S.C.2
Wall, A.3
-
25
-
-
0001471777
-
Computer Modelling of Phase Transitions in Minerals
-
S. C. Parker and G. D. Price, "Computer Modelling of Phase Transitions in Minerals, Adv. Solid State Chem., 1, 295-327 (1989).
-
(1989)
Adv. Solid State Chem.
, vol.1
, pp. 295-327
-
-
Parker, S.C.1
Price, G.D.2
-
26
-
-
0000717947
-
Potential-Induced Breathing Model for the Elastic Moduli and High-Pressure Behavior of the Cubic Alkaline-Earth Oxides
-
M. J. Mehl, R. J. Hemley, and L. L. Boyer, "Potential-Induced Breathing Model for the Elastic Moduli and High-Pressure Behavior of the Cubic Alkaline-Earth Oxides," Phys. Rev. B, 33 (12) 8685-96 (1986).
-
(1986)
Phys. Rev. B
, vol.33
, Issue.12
, pp. 8685-8696
-
-
Mehl, M.J.1
Hemley, R.J.2
Boyer, L.L.3
-
27
-
-
0000816557
-
Transferable Atomistic Model to Describe the Energetics of Zirconia
-
M. Wilson, U. Schönberger, and M. Finnis, "Transferable Atomistic Model to Describe the Energetics of Zirconia," Phys. Rev. B, 54, 9147 (1996).
-
(1996)
Phys. Rev. B
, vol.54
, pp. 9147
-
-
Wilson, M.1
Schönberger, U.2
Finnis, M.3
-
28
-
-
11944256577
-
Iterative Minimization Techniques for Ab-Initio Total Energy Calculations: Molecular Dynamics and Conjugate Gradients
-
M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, "Iterative Minimization Techniques for Ab-Initio Total Energy Calculations: Molecular Dynamics and Conjugate Gradients," Rev. Mod. Phys., 64, 1045 (1992).
-
(1992)
Rev. Mod. Phys.
, vol.64
, pp. 1045
-
-
Payne, M.C.1
Teter, M.P.2
Allan, D.C.3
Arias, T.A.4
Joannopoulos, J.D.5
-
29
-
-
0042113153
-
Self-Consistent Equations Including Exchange and Correlation Effects
-
W. Kohn and L. J. Sham, "Self-Consistent Equations Including Exchange and Correlation Effects," Phys. Rev. A, 140, 1133 (1965).
-
(1965)
Phys. Rev. A
, vol.140
, pp. 1133
-
-
Kohn, W.1
Sham, L.J.2
-
30
-
-
4243606192
-
Unified Approach for Molecular Dynamics and Density Functional Theory
-
R. Car and M. Parrinello, "Unified Approach for Molecular Dynamics and Density Functional Theory," Phys. Rev. Lett., 55, 2471 (1985).
-
(1985)
Phys. Rev. Lett.
, vol.55
, pp. 2471
-
-
Car, R.1
Parrinello, M.2
-
31
-
-
0000824211
-
Optimized Pseudopotentials
-
A. M. Rappe, K. M. Rabe, E. Kaxiras, and J. D. Joannopoulos, "Optimized Pseudopotentials," J. Phys. Rev. B, 41, 1227-30 (1990).
-
(1990)
J. Phys. Rev. B
, vol.41
, pp. 1227-1230
-
-
Rappe, A.M.1
Rabe, K.M.2
Kaxiras, E.3
Joannopoulos, J.D.4
-
32
-
-
20544463457
-
Soft Self-Consistent Pseudopotentials in a Generalized Eigenvalue Formalism
-
D. Vanderbilt, "Soft Self-Consistent Pseudopotentials in a Generalized Eigenvalue Formalism," Phys. Rev. B, 41, 7892-95 (1990).
-
(1990)
Phys. Rev. B
, vol.41
, pp. 7892-7895
-
-
Vanderbilt, D.1
-
33
-
-
84956246254
-
Adaptive Riemannian Metric for Plane-Wave Electronic Structure Calculations
-
F. Gygi, "Adaptive Riemannian Metric for Plane-Wave Electronic Structure Calculations," Europhys. Lett., 19, 617-22 (1992).
-
(1992)
Europhys. Lett.
, vol.19
, pp. 617-622
-
-
Gygi, F.1
-
34
-
-
33646638059
-
Pseudopotential Methods in Condensed Matter Applications
-
W. E. Pickett, "Pseudopotential Methods in Condensed Matter Applications," Comput. Phys. Rep., 9, 115-98 (1989).
-
(1989)
Comput. Phys. Rep.
, vol.9
, pp. 115-198
-
-
Pickett, W.E.1
-
35
-
-
0003377890
-
Total Energy Calculations in Solid State Physics
-
J. Ihm, "Total Energy Calculations in Solid State Physics," Rep. Prog. Phys., 51, 105-42 (1988).
-
(1988)
Rep. Prog. Phys.
, vol.51
, pp. 105-142
-
-
Ihm, J.1
-
36
-
-
0001634488
-
Tight-Binding Calculation of Formation Energies in Multicomponent Oxides: Application to the MgO-CaO Phase Diagram
-
A. F. Kohan and G. Ceder, "Tight-Binding Calculation of Formation Energies in Multicomponent Oxides: Application to the MgO-CaO Phase Diagram," Phys. Rev. B, 54 (2) 805-11 (1996).
-
(1996)
Phys. Rev. B
, vol.54
, Issue.2
, pp. 805-811
-
-
Kohan, A.F.1
Ceder, G.2
-
38
-
-
0030215463
-
A Model to Compute the Phase Diagrams in Oxides with Empirical or First-Principles Energy Methods and Application to the Solubility Limits in the CaO-MgO System
-
P. D. Tepesch, A. F. Kohan, G. D. Garbulsky, G. Ceder, C. Coley, H. T. Stokes, L. L. Boyer, M. J. Mehl, B. Burton, K. Cho, and J. Joannopoulos, "A Model to Compute the Phase Diagrams in Oxides with Empirical or First-Principles Energy Methods and Application to the Solubility Limits in the CaO-MgO System," J. Am. Ceram. Soc., 79, 2033-40 (1996).
-
(1996)
J. Am. Ceram. Soc.
, vol.79
, pp. 2033-2040
-
-
Tepesch, P.D.1
Kohan, A.F.2
Garbulsky, G.D.3
Ceder, G.4
Coley, C.5
Stokes, H.T.6
Boyer, L.L.7
Mehl, M.J.8
Burton, B.9
Cho, K.10
Joannopoulos, J.11
-
39
-
-
0000187202
-
Modified Potential-Induced-Breathing Model of Potentials between Close-Shell Ions
-
H. Zhang and M. S. T. Bukowinski, "Modified Potential-Induced-Breathing Model of Potentials between Close-Shell Ions," Phys. Rev. B, 44 (6) 2495-503 (1991).
-
(1991)
Phys. Rev. B
, vol.44
, Issue.6
, pp. 2495-2503
-
-
Zhang, H.1
Bukowinski, M.S.T.2
-
40
-
-
0004395643
-
A Model for the Configurational Thermodynamics in Ionic Systems
-
P. D. Tepesch, G. D. Garbulsky, and G. Ceder, "A Model for the Configurational Thermodynamics in Ionic Systems," Phys. Rev. Lett., 74, 2272-75 (1995).
-
(1995)
Phys. Rev. Lett.
, vol.74
, pp. 2272-2275
-
-
Tepesch, P.D.1
Garbulsky, G.D.2
Ceder, G.3
-
41
-
-
0022118875
-
Defects Structures and Migration Mechanisms in Oxide Pyrochlores
-
M. P. van Dijk and A. J. Burggraaf, "Defects Structures and Migration Mechanisms in Oxide Pyrochlores," Solid State Ionics, 17, 159-67 (1985).
-
(1985)
Solid State Ionics
, vol.17
, pp. 159-167
-
-
Van Dijk, M.P.1
Burggraaf, A.J.2
-
43
-
-
0025474729
-
3
-
3," Solid State Ionics, 40, 357-61 (1990).
-
(1990)
Solid State Ionics
, vol.40
, pp. 357-361
-
-
Moriga, T.1
Emura, S.2
Yoshiasa, A.3
Kikkawa, S.4
Kanamaru, F.5
Koto, K.6
-
44
-
-
0343369076
-
Periodic ab initio Determination of Interatomic Potentials
-
J. D. Gale, C. R. A. Catlow, and W. C. Mackrodt, "Periodic ab initio Determination of Interatomic Potentials," Modell. Simul. Mater. Sci. Eng., 1, 73-81 (1992).
-
(1992)
Modell. Simul. Mater. Sci. Eng.
, vol.1
, pp. 73-81
-
-
Gale, J.D.1
Catlow, C.R.A.2
Mackrodt, W.C.3
-
45
-
-
35949006578
-
Electrostatic Potentials for Metal-Oxide Surfaces and Interfaces
-
F. H. Streitz and J. W. Mintmire, "Electrostatic Potentials for Metal-Oxide Surfaces and Interfaces," Phys. Rev. B, 50, 11996 (1994).
-
(1994)
Phys. Rev. B
, vol.50
, pp. 11996
-
-
Streitz, F.H.1
Mintmire, J.W.2
-
48
-
-
12844286241
-
Ab initio Molecular Dynamics for Liquid Metals
-
G. Kresse and J. Hafner, "Ab initio Molecular Dynamics for Liquid Metals," Phys. Rev. B, 47, 558 (1993).
-
(1993)
Phys. Rev. B
, vol.47
, pp. 558
-
-
Kresse, G.1
Hafner, J.2
-
49
-
-
0030190741
-
Efficiency of ab-initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set
-
G. Kresse and J. Furthmüller, "Efficiency of ab-initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set," Comput. Mater. Sci., 6, 15 (1996).
-
(1996)
Comput. Mater. Sci.
, vol.6
, pp. 15
-
-
Kresse, G.1
Furthmüller, J.2
-
50
-
-
27744460065
-
Ab initio Molecular Dynamics Simulation of the Liquid-Metal-Amorphous-Semiconductor Transition in Germanium
-
G. Kresse and J. Hafner, "Ab initio Molecular Dynamics Simulation of the Liquid-Metal-Amorphous-Semiconductor Transition in Germanium," Phys. Rev. B, 49, 14251-69 (1994).
-
(1994)
Phys. Rev. B
, vol.49
, pp. 14251-14269
-
-
Kresse, G.1
Hafner, J.2
-
51
-
-
0001325964
-
Ab-Initio Study of Lithium-Intercalcation in Metal-Oxides and Metal Dichalcogenides
-
M. K. Aydinol, A. F. Kohan, G. Ceder, K. Cho, and J. D. Joannopoulos, "Ab-Initio Study of Lithium-Intercalcation in Metal-Oxides and Metal Dichalcogenides," Phys. Rev. B, 56, 1354-65 (1997).
-
(1997)
Phys. Rev. B
, vol.56
, pp. 1354-1365
-
-
Aydinol, M.K.1
Kohan, A.F.2
Ceder, G.3
Cho, K.4
Joannopoulos, J.D.5
|