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Publications

Basic Articles on IMD
Presentations of IMD at Conferences
Progress Reports to the High-Performance Computing-Centre Stuttgart (HLRS)
Publications of Applications involving IMD Simulations
2014,2013,2012,2011,2010,2009,2008,2007,2006,2005,2004,2003,2002,2001,2000,1999,1998
Other Publications related to IMD
Habilitation, Dissertations, Thesis

Basic Articles on IMD

J. Roth, F. Gähler, and H.-R. Trebin,
A molecular dynamics run with 5.180.116.000 particles,
Int. J. Mod. Phys. C 11, 317-22 (2000).
PDF-File (184k)

J. Stadler, R. Mikulla, and H.-R. Trebin,
IMD: A Software Package for Molecular Dynamics Studies on Parallel Computers,
Int. J. Mod. Phys. C 8, 1131-1140 (1997).
gzipped PostScript (690k)  PDF-File (325k)

J. Roth
IMD: A Typical Massively Parallel Molecular Dynamics Code for Classical Simulations - Structure, Applications, Latest Developments
Sustained Simulation Performance 2013,
eds. M. M. Resch, W. Bez, E. Forcht, H. Kobayashi, Y. Kovalenko, Springer, Heidelberg 2013, pp. 63-76.
Link

Presentations of IMD at Conferences

J. Roth,
IMD - A Molecular Dynamics Program and Applications,
in Proceedings of the Workshop on Molecular Dynamics on Parallel Computers,
eds. R. Esser, P. Grassberger, J. Grotendorst, and M. Lawerenz, World Scientific, Singapore, p. 83 (2000).
gzipped PostScript (380k), PDF, 430kB

J. Roth, J. Stadler, M. Brunelli, F. Gähler, J. Hahn, M. Hohl, C. Horn, R. Mikulla, G. Schaaf, and H.-R. Trebin,
Molecular Dynamics Simulations with IMD,
in Computer Simulation Studies in Condensed Matter Physics XII,
eds. D.P. Landau, S.P. Lewis, and H.B. Schüttler, Springer, Heidelberg, pp. 169-73 (2000).
gzipped PostScript (70k), PDF, 132kB

Progress Reports to the High-Performance Computing-Centre Stuttgart (HLRS)

Daniel J. Förster, Stefan Scharring, Johannes Roth, and Hans-Albert Eckel
Molecular Dynamics Simulations with Long-Range Interactions
High Performance Computing in Science and Engineering '14,
eds. W. E. Nagel, D. B. Kröner, M. M. Resch, Springer, Heidelberg 2014
Link

J. Roth, P. Beck, P. Brommer, A. Chatzopoulos, F. Gähler, S. Hocker, S. Schmauder, and H.-R. Trebin
Molecular Dynamics Simulations with Long-Range Interactions
High Performance Computing in Science and Engineering '13,
eds. W. E. Nagel, D. B. Kröner, M. M. Resch, Springer, Heidelberg 2013
Link

J. Roth, J. Karlin, M. Sartison, A. Krauß, H.-R. Trebin
Molecular Dynamics Simulations of Laser Ablation in Metals: Parameter Dependence, Extended Models and Double Pulses
High Performance Computing in Science and Engineering '12,
eds. W. E. Nagel, D. B. Kröner, M. M. Resch, Springer, Heidelberg 2013, pp. 105-117.
Link

J. Roth, J. Karlin, C. Ulrich, H.-R. Trebin, and S. Sonntag
Laser Ablation of Aluminium: Drops and Voids
High Performance Computing in Science and Engineering '11,
eds. W. E. Nagel, D. B. Kröner, M. M. Resch, Springer, Heidelberg 2012, pp. 93-104.

J. Roth, C. Trichet, H.-R. Trebin, and S. Sonntag
Laser Ablation of Metals
in High Performance Computing in Science and Engineering '10,
eds. W. E. Nagel, D. B. Kröner, M. M. Resch, Springer, Heidelberg 2010, pp. 159-168.

E. Bitzek, P. Gumbsch
Atomistic Simulations of Dislocation—Crack Interaction,
in High Performance Computing in Science and Engineering’06,
E. Krause, W. Jäger, and M. Resch (eds.), Springer, Heidelberg, pp. 127-135 (2006).

Ch. Rudhart, F. Rösch, F. Gähler, J. Roth, and H.-R. Trebin,
Crack Propagation in Icosahedral Model Quasicrystals,
in High Performance Computing in Science and Engineering 2003,
E. Krause, W. Jäger, and M. Resch (eds.), Springer, Heidelberg, pp. 107-116 (2003).
compressed PostScript (1070k), PDF (374k)

F. Gähler, C. Kohler, J. Roth, and H.R. Trebin,
Computation of Strain Distributions in Quantum Dot Nanostructures by Means of Atomistic Simulations,
in High Performance Computing in Science and Engineering 2002,
eds. E. Krause and W. Jäger, Springer, Heidelberg, pp. 3-14 (2002).
compressed PostScript (4642k)

G. Schaaf, F. Gähler, C. Kohler, U. Koschella, N. Resta, J. Roth, C. Rudhart, and H.-R. Trebin,
Simulation of dislocations in icosahedral quasicrystals with IMD,
in High Performance Computing in Science and Engineering 2001,
eds. E. Krause and W. Jäger, Springer, Heidelberg, pp. 3-11 (2002).
compressed PostScript (474k)

E. Bitzek, F. Gähler, J. Hahn, C. Kohler, G. Krdzalic, J. Roth, C. Rudhart, G. Schaaf, J. Stadler, and H.-R. Trebin,
Recent developments in IMD: Interactions for covalent and metallic systems,
in High Performance Computing in Science and Engineering '2000,
eds. E. Krause and W. Jäger, Springer, Heidelberg, pp. 37-47 (2001).
gzipped PostScript (650k)

J. Roth, J. Stadler, M. Brunelli, D. Bunz, F. Gähler, J. Hahn, M. Hohl, C. Horn, J. Kaiser, R. Mikulla, G. Schaaf, J. Stelzer, H.-R. Trebin,
IMD - A Massively Parallel Molecular Dynamics Package for Classical Simulations in Condensed Matter Physics,
in High Performance Computing in Science and Engineering '99,
eds. E. Krause and W. Jäger, Springer, Heidelberg, pp. 72-81 (2000).
gzipped PostScript (650k)  PDF File (157k)

J. Hahn and H.-R. Trebin,
Molecular Dynamics of Covalent Crystals,
in High Performance Computing in Science and Engineering '99,
eds. E. Krause and W. Jäger, Springer, Heidelberg, pp. 92-99 (2000).
gzipped PostScript (600k)  PDF file (309k)

Publications of Applications involving IMD Simulations

2014

Johannes Roth, Armin Krauß, Jan Lotze, and Hans-Rainer Trebin
Simulation of laser ablation in aluminum: the effectivity of double pulses
Applied Physics A 117, 2207 (2014). Article

Daniel Schopf, Holger Euchner, and Hans-Rainer Trebin
Effective potentials for simulations of the thermal conductivity of type-I semiconductor clathrate systems
Phys. Rev. B. 89, 214306 (2014).
Abstract

S. Pailhès, H. Euchner, V. M. Giordano, R. Debord, A. Assy, S. Gomès, A. Bosak, D. Machon, S. Paschen, and M. de Boissieu
Localization of Propagative Phonons in a Perfectly Crystalline Solid
Phys. Rev. Lett. 113, 025506 (2014).
Abstract

D. Antonov, T. Häußermann, A. Aird, J. Roth, H.-R. Trebin, C. Müller, L. McGuinness, F. Jelezko, T. Yamamoto, J. Isoya, S. Pezzagna, J. Meijer, and J. Wrachtrup
Statistical investigations on nitrogen-vacancy center creation
Appl. Phys. Lett. 104, 012105 (2014).
Abstract

H. Euchner, T. Yamada, S. Rols, T. Ishimasa, J. Ollivier, H. Schober, M. Mihalkovic, and M. de Boissieu
Lattice dynamics of the icosahedral quasicrystals i-ZnMgSc and i-ZnAgSc and the cubic 1/1-approximant Zn6Sc
J. Phys.: Condens. Matter 26, 055402 (2014).
Abstract

S. Lee, J. Im, Y. Yoo, E. Bitzek, D. Kiener, G. Richter, B. Kim, S.H. Oh
Reversible cyclic deformation mechanism of gold nanowires by twinning--detwinning transition evidenced from in situ TEM
Nature communications 5 (2014).

F. Niekiel, E. Bitzek, E. Spieker
Combining Atomistic Simulation and X-Ray Diffraction for the Characterization of Nanostructures: A Case Study on Five-Fold Twinned Nanowires
ACS nano (2014).

J. Amodeo, C. Begau, E. Bitzek
Atomistic Simulations of Compression Tests on Ni3Al Nanocubes
Materials Research Letters pp. 1-6 (2014).

D. Molnar, P. Binkele, A. Mora, R. Mukherjee, B. Nestler, S. Schmauder,
Molecular Dynamics virtual testing of thermally aged Fe-Cu microstructures obtained from multiscale simulations,
Computational Materials Science 81 (2014) 466-470.

2013

H. Euchner, T. Yamada, S. Rols, T. Ishimasa, Y. Kaneko, J. Ollivier, H. Schober, M. Mihalkovič, and M. de Boissieu
Tetrahedron dynamics in the icosahedral quasicrystals i-ZnMgSc and i-ZnAgSc and the cubic 1/1-approximant Zn6Sc
J. Phys.: Condens. Matter 25, 115405 (2013).
Abstract

H. Euchner, S. Pailhès, T. Yamada, R. Tamura, T. Ishimasa, S. Rols, H. Schober, M. Mihalkovič, H.-R. Trebin, D. Schopf, S. Paschen, A. Haghighirad, F. Ritter, W. Assmus, Y. Grin, L. Nguyen, and M. de Boissieu
Atomic Dynamics in Complex Metallic Alloys
MRS Proceedings 1517 (2013); doi:10.1557/opl.2013.38.
Abstract

H. Euchner, T. Yamada, H. Schober, S. Rols, M. Mihalkovic, R. Tamura, T. Ishimasa, and M. de Boissieu
Dynamical Flexibility in the Periodic Zn6Sc 1/1-Approximant
Aperiodic Crystals,
eds. S. Schmid, R. L. Withers, R. Lifshitz, Springer, 2013, pp. 253-260.
Book

K. Scharnowski, M. Krone, F. Sadlo, P. Beck, J. Roth, H.-R. Trebin, and T. Ertl
Visualization of polarization domains in barium titanate 2012 IEEE Visualization Contest Winner
Computer Graphics and Applications, IEEE 33 9-17
Abstract

T. Yamada, H. Euchner, C. P. Gómez, H. Takakura, R. Tamura, and M. de Boissieu
Short- and long-range ordering during the phase transition of the Zn6Sc 1/1 cubic approximant
J. Phys.: Condens. Matter 25, 205405 (2013).
Abstract

J.J. Möller, A. Prakash, E. Bitzek
FE2AT—finite element informed atomistic simulations
Modelling and Simulation in Materials Science and Engineering 21 055011 (2013)

2012

P. Beck, P. Brommer, J. Roth, and H.-R. Trebin
Influence of polarizability on metal oxide properties studied by molecular dynamics simulations
J. Phys.: Condens. Matter 24, 485401 (2012), included in IOPselect.
Abstract

H. Euchner, S. Pailhès, L. T. K. Nguyen, W. Assmus, F. Ritter, A. Haghighirad, Y. Grin, S. Paschen, and M. de Boissieu
Phononic filter effect of rattling phonons in the thermoelectric clathrate Ba8Ge40+xNi6-x
Phys. Rev. B 86, 224303 (2012).
Abstract

H. Euchner, T. Yamada, H. Schober, S. Rols, M. Mihalkovič, R. Tamura, T. Ishimasa, and M. de Boissieu
Ordering and dynamics of the central tetrahedron in the 1/1 Zn6Sc periodic approximant to quasicrystal
J. Phys.: Condens. Matter 24, 415403 (2012), included in IOPselect.
Abstract

S. Grottel, P. Beck, C. Müller, G. Reina, J. Roth, H.-R. Trebin, and T. Ertl
Visualization of Electrostatic Dipoles in Molecular Dynamics of Metal Oxides
IEEE Transactions on Visualization and Computer Graphics 18, 2061-2068 (2012).
Abstract

S. Hocker, P. Beck, S. Schmauder, J. Roth, and H.-R. Trebin
Simulation of crack propagation in alumina with ab initio based polarizable force field
J. Chem. Phys. 136, 084707 (2012).
Abstract [PDF]
Copyright (2011) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

J. Roth, S. Sonntag, J. Karlin, C. Trichet Paredes, M. Sartison, A. Krauß and H.-R. Trebin
Molecular dynamics simulations studies of laser ablation in metals
AIP Conf. Proc. 1464, pp. 504-523 (2012).
Article

D. Schopf, P. Brommer, B. Frigan, and H.-R. Trebin
Embedded atom method potentials for Al-Pd-Mn phases
Phys. Rev. B 85, 054201 (2012).
Abstract

E. Bitzek
Atomistic Study of Twinning in Gold Nanowhiskers
Journal of Solid Mechanics and Materials Engineering 6, pp. 99-105 (2012).

A. Sedlmayr, E. Bitzek, D.S. Gianola, G. Richter, R. Mönig, O. Kraft
Existence of two twinning-mediated plastic deformation modes in Au nanowhiskers
Acta Materialia 60 pp. 3985-3993 (2012).

E. Bitzek, P. Gumbsch
Mechanisms of dislocation multiplication at crack tips
Acta Materialia 61 pp. 1394-1403 (2012).

D. Molnar, R. Mukherjee, A. Choudhury, A. Mora, P. Binkele, M. Selzer, B. Nestler, S. Schmauder,
Multiscale simulations on the coarsening of Cu-rich precipitates in α-Fe using kinetic Monte Carlo, Molecular Dynamics and Phase-Field simulations,
Acta Materialia 60 (2012) 6961-6971.

D. Molnar, P. Binkele, S. Hocker, S. Schmauder,
Atomistic multiscale simulations on the anisotropic tensile behaviour of copper-alloyed α-iron at different stat es of thermal ageing,
Philosophical Magazine 92 (2012) 586-607.

S. Brinckmann, D. Mahajan, A. Hartmaier,
Novel scheme to combine molecular dynamics and dislocation dynamics,
Modelling and Simulation in Materials Science and Engineering, 20, 045001, 2012.

2011

P. Beck, P. Brommer, J. Roth, and H.-R. Trebin
Ab initio based polarizable force field generation and application to liquid silica and magnesia
J. Chem. Phys. 135, 234512 (2011).
Abstract [PDF]
Copyright (2011) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

H. Euchner, M. Mihalkovič, F. Gähler, M. R. Johnson, H. Schober, S. Rols, E. Suard, A. Bosak, S. Ohhashi, A.-P. Tsai, S. Lidin, C. Pay Gomez, J. Custers, S. Paschen, and M. de Boissieu
Anomalous vibrational dynamics in the Mg2Zn11phase
Phys. Rev. B 83, 144202 (2011).
Abstract

B. Frigan, A. Santana, M. Engel, D. Schopf, H.-R. Trebin, and M. Mihalkovič
Low-temperature structure of ξ'-Al-Pd-Mn optimized by ab initio methods
Phys. Rev. B 84, 184203 (2011), Editors' Suggestion.
Abstract

S. Sonntag, C. Trichet Paredes, J. Roth and H.-R. Trebin
Molecular Dynamics Simulations of Cluster Distribution from Femtosecond Laser Ablation in Aluminum
Applied Physics A 104 (2), pp. 559-565 (2011).
Abstract

S. Hocker, S. Schmauder, P. Kumar,
Molecular dynamics simulations of Ni/NiAl interfaces,
The European Physical Journal B 82 (2011) 133-141.

S. Schmauder, Ch. Kohler,
Atomistic simulations of solid solution strengthening of α-iron,
Computational Materials Science 50 (2011) 1238-1243.

A.-P. Prskalo, S. Schmauder, C. Ziebert, J. Ye, S. Ulrich,
Molecular dynamics simulations of the sputtering process of silicon and the homoepitaxial growth of a Si coating on silicon,
Computational Materials Science 50 (2011) 1320-1325.

S. Brinckmann, R. Sivanesapillai, A. Hartmaier,
On the formation of vacancies by edge dislocation dipole annihilation in fatigued copper,
International Journal of Fatigue, 33, pp. 1369-1375, 2011.

Z. Chen, M. Mrovec, P. Gumbsch
Dislocation-vacancy interactions in tungsten,
Modelling Simul. Mater. Sci. Eng. 19 074002 (2011)

2010

P. Brommer, P. Beck, A. Chatzopoulos, F. Gähler, J. Roth, and H.-R. Trebin
Direct Wolf summation of a polarizable force field for silica
J. Chem. Phys. 132 (19), 194109 (2010).
Abstract [PDF]
Copyright (2010) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

S. Sonntag, J. Roth, and H.-R. Trebin
Molecular dynamics simulations of laser induced surface melting in orthorhombic Al13Co4
Applied Physics A: Materials Science & Processing 101(1), pp. 77-80 (2010).
Abstract

Y. Cheng, E. Bitzek, D. Weygand, P. Gumbsch
Atomistic simulation of dislocation--void interactions under cyclic -- --loading
Modelling and Simulation in Materials Science and Engineering 18, 025006 (2010).

A.-P. Prskalo, S. Schmauder, C. Ziebert, J. Ye, S. Ulrich,
Molecular dynamics simulations of the sputtering of SiC and Si3N4,
Surface & Coatings Technology 204 (2010) 2081-2084

C. Ziebert, J. Ye, S. Ulrich, A.-P. Prskalo, S. Schmauder,
Sputter Deposition of Nanocrystalline β-SiC Films and Molecular Dynamics Simulations of the Sputter Process,
Journal of Nanoscience and Nanotechnology 10 (2010) 1120-1128

2009

P. Brommer, M. de Boissieu, H. Euchner, S. Francoual, F. Gähler, M. Johnson, K. Parlinski, and K. Schmalzl
Vibrational properties of MgZn2
Z. Kristallogr. 224(1-2), pp. 97-100 (2009).
Abstract

F. Rösch and H.-R. Trebin
Crack front propagation by kink formation
EPL 87, 66004 (2009).
Abstract [PDF]

F. Rösch and H.-R. Trebin
Brittle fracture in a complex metallic compound from an atomistic viewpoint: NbCr2, a case study
EPL 85, 56002 (2009).
Abstract [PDF]

S. Sonntag, J. Roth, F. Gähler, and H.-R. Trebin
Femtosecond Laser Ablation of Aluminum
Applied Surface Science 255(24), 9742 (2009).
Abstract

H.-R. Trebin, P. Brommer, M. Engel, F. Gähler, S. Hocker, F. Rösch, and J. Roth
Simulating structure and physical properties of complex metallic alloys
in Properties and applications of complex intermetallics, ISBN: 978-981-4261-63-0
E. Belin-Ferre (ed.), World Scientific, 2009, pp. 291-329.
Abstract

E. Bitzek, C. brandl, D. Weygand, P.M. Derlet, H. Van Swygenhoven
Atomistic simulation of a dislocation shear loop interacting with grain boundaries in nanocrystalline aluminium
Modelling and Simulation in Materials Science and Engineering 17, 055008 (2009).

2008

F. Rösch and H.-R. Trebin
Comment on ``Cleaved surface of i-AlPdMn quasicrystals: Influence of the local temperature elevation at the crack tip on the fracture surface roughness''
Phys. Rev. B 78, 216201 (2008).
Abstract

E. Bitzek, P. Gumbsch
Atomistic Simulations of Dislocation-Crack Interaction
Journal of Solid Mechanics and Materials Engineering 2 pp. 1348-1359 (2008).

Z. Chen, M. Mrovec, D. Weygand, P. Gumbsch,
Atomistic modeling of the interaction between dislocations and vacancy in tungsten
Proceeding of 4th Int. Conf. on Multiscale Materials Modeling, ISBN 9780615247816, 631 (2008).

2007

K. Benkert and F. Gähler
Molecular Dynamics on NEC Vector Systems
in High Performance Computing on Vector Systems 2006
M. Resch et al. (eds.), Springer, Berlin 2007, pp. 145-152.
[PDF]

M. de Boissieu, S. Francoual, M. Mihalkovič, K. Shibata, A.Q.R. Baron, Y. Sidis, T. Ishimasa, D. Wu, T. Lograsso, L.-P. Regnault,
F. Gähler, S. Tsutsu, B. Hennion, P. Bastie, T.J. Sato, H. Takakura, R. Currat, and A.P. Tsai
Lattice dynamics of the Zn-Mg-Sc icosahedral quasicrystal and its Zn-Sc periodic 1/1 approximant
Nature Materials 6(12), pp. 977-984 (2007).
Abstract [PDF]

P. Brommer, F. Gähler, and M. Mihalkovič
Ordering and correlation of cluster orientations in CaCd6
Phil. Mag. 87(18-21), pp. 2671-2677 (2007).
Abstract [PDF]

J. Roth
The Relation between Solitons and Interactions in BCC Materials
AIP Conf. Proc. 955, pp. 335-338 (2007).
Abstract

P. Kizler, S. Schmauder,
Simulation of the nanoindentation of hard metal carbide layer systems - the case of nanostructured ultra-hard carbide l ayer systems,
Computational Materials Science 39 (2007) 205-213

Z. Chen, Z. Jin, H. Gao,
Repulsive force between screw dislocation and coherent twin boundary in aluminum and copper,
Physical Review B 75 212104 (2007)

2006

F. Gähler and K. Benkert
Atomistic simulations on scalar and vector computers
in High Performance Computing on Vector Systems
M. Resch et al. (eds.), Springer, Berlin 2006, pp. 173-186.
[PDF]

S. Hocker, F. Gähler, and P. Brommer
Molecular dynamics simulation of aluminium diffusion in decagonal quasicrystals
Phil. Mag. 86(6-8), pp. 1051-1057 (2006).
Abstract [PDF]

F. Rösch, H.-R. Trebin, and P. Gumbsch
Interatomic potentials and the simulation of fracture: C15 NbCr2
Int. J. Fracture 139(3-4), pp. 517-526 (2006).
Abstract [PDF]

F. Rösch, H.-R. Trebin, and P. Gumbsch
Fracture of complex metallic alloys: An atomistic study of model systems
Phil. Mag. 86(6-8), pp. 1015-1020 (2006).
Abstract [PDF]

E. Bitzek, P. Koskinen, F. Gähler, M. Moseler, and P. Gumbsch
Structural relaxation made simple
Phys. Rev. Lett. 97, 170201 (2006).
Abstract [PDF]

J.H.A. Hagelaar, E. Bitzek, C.F.J. Flipse, P. Gumbsch
Atomistic simulations of the formation and destruction of nanoindentation contacts in tungsten
Physical Review B 73, 045425 (2006).

2005

F. Rösch, Ch. Rudhart, J. Roth, H.-R. Trebin, and P. Gumbsch
Dynamic fracture of icosahedral model quasicrystals: A molecular dynamics study
Phys. Rev. B 72, 014128 (2005).
Abstract [PDF]

J. Roth
Shock waves in materials with Dzugutov-potential interactions
Phys. Rev. B 72, 014125 (2005).
Abstract [PDF]

J. Roth
ω-phase and solitary waves induced by shock compression of bcc crystals
Phys. Rev. B 72, 014126 (2005).
Abstract [PDF]

J. Roth
Shock waves in complex binary solids: Cubic Laves crystals, quasicrystals, and amorphous solids
Phys. Rev. B 71, 064102 (2005).
Abstract [gzipped PS] [PDF]

Ch. Rudhart, P. Gumbsch, and H.-R. Trebin
Temperature dependence of crack propagation in a two-dimensional model quasicrystal
Phil. Mag. 85(28), pp. 3259-3272 (2005).
Abstract

E. Bitzek, P. Gumbsch
Dynamic aspects of dislocation motion: atomistic simulations
Materials Science and Engineering: A 400, 40-44 (2005).

W. Sekkal, A. Zaoui, S. Schmauder,
Nanoindentation study of the superlattice hardening effect at TiC(110)/NbC(119) interfaces,
Applied Physics Letters 86 (2005) 163108 1-3

Ch. Kohler, P. Kizler, S. Schmauder,
Atomistic simulation of the pinning of edge dislocations in Ni by Ni3Al precipitates,
Materials Science and Engineering A 400-401 (2005) 481-484

U. Weber, P. Deimel, D. Saraev, E. Sattler, S. Schmauder, E. Soppa,
Influence of hydrogen on the deformation behaviour of a ferritic fine-grained low alloy steel,
Computational Materials Science 32 (2005) 577-587

Ch. Kohler, P. Kizler, S. Schmauder,
Atomistic simulation of precipitation hardening in α-iron: influence of precipitate shape and chemical compositi on,
Modelling and Simulation in Materials Science and Engineering 13 (2005) 35-45

G. Lasko, D. Saraev, S. Schmauder, P. Kizler,
Atomic-scale simulations of the interaction between a moving dislocation and a bcc/fcc phase boundary,
Computational Materials Science 32 (2005) 418-425

2004

F. Gähler and S. Hocker
Atomic Dynamics in Decagonal Al-Ni-Co Quasicrystals
J. Non-Cryst. Solids 334-335, pp. 308-311 (2004).
[gzipped PS, 1.2MB] [PDF, 1.4MB]

F. Gähler and S. Hocker
Atomic Dynamics and Diffusion in Decagonal Quasicrystals
Ferroelectrics 305, pp. 167-172 (2004).
[gzipped PS, 672kB] [PDF, 976kB]

S. Hocker and F. Gähler
Aluminium Diffusion in Decagonal Quasicrystals
Phys. Rev. Lett. 93, 075901 (2004).
[gzipped PS, 796kB] [PDF, 1.3MB]

F. Rösch, Ch. Rudhart, P. Gumbsch, and H.-R. Trebin
Cleavage Planes of Icosahedral Quasicrystals: A Molecular Dynamics Study
Mat. Res. Soc. Symp. Proc. 805, LL9.3 (2004).
[MRS electronic library ] [PDF, 1.3MB]

J. Roth
Shock Waves and Solitary Waves in bcc Crystals
In Shock Compression of Condensed Matter - 2003
AIP Conference Proceedings 706, pp. 302-305 (2004).
[AIP Conf. Proc. 706 ]

Ch. Rudhart, P. Gumbsch, and H.-R. Trebin
From Crystalline to Glassy: Crack Propagation Modes in Decagonal Quasicrystals
Mat. Res. Soc. Symp. Proc. 805, LL9.2 (2004).
[MRS electronic library ]

Ch. Rudhart, P. Gumbsch, and H.-R. Trebin
Crack Propagation in Perfectly Ordered and Random Tiling Quasicrystals
J. Non-Cryst. Solids 334-335, pp. 453-456 (2004).
[Abstract] [gzipped PS, 504kB] [PDF, 1.3MB]

E. Bitzek, P. Gumbsch
Atomistic study of drag, surface and inertial effects on edge dislocations in face-centered cubic metals
Materials Science and Engineering: A 387, pp. 11-15 (2004).

E. Bitzek, D. Weygand, P. Gumbsch
Atomistic study of edge dislocations in fcc metals: drag and inertial effects
Kluwer Academic Publishers, Dordrecht (2004).

2003

C. Kohler
Atomistic Simulations of Strain Distributions in Quantum Dot Nanostructures
J. Phys.: Condens. Matter 15, 133-146 (2003)
[Abstract] [J. Phys.: Condens. Matter ]

N. Resta, C. Kohler, and H.-R. Trebin
Modelling the Crystal Growth of Cubic Silicon Carbide by Molecular Dynamics Simulations
Mat. Res. Soc. Symp. Proc. Vol. 742, K5.3 (2003)
eds. S. E. Saddow, D. J. Larkin, N. S. Saks, A. Schöner, M. Showronski
[Mat. Res. Soc. Symp. Proc. ]

N. Resta, C. Kohler, and H.-R. Trebin
Molecular Dynamics Simulations of Amorphous Si-C-N Ceramics:
Composition Dependence of the Atomic Structure

J. Am. Ceram. Soc. 86(8), 1409-1414 (2003)
[Abstract ]

Ch. Rudhart, P. Gumbsch, and H.-R. Trebin
Crack Propagation in Quasicrystals
In Quasicrystals - Structure and Physical Properties,
H.-R. Trebin (ed.), VCH Wiley (2003), pp. 484-500.
[gzipped PS, 1.4MB] [PDF, 3.4MB] [VCH Wiley ]

G. Schaaf, J. Roth, and H.-R. Trebin
Dislocation Motion in Icosahedral Quasicrystals at
Elevated Temperatures: Numerical Simulation

Phil. Mag. 83(21), 2449-2465 (2003)
[Abstract ]

2002

C. Kohler
Atomistic Modelling of Structures of Tilt Grain Boundaries and Antiphase Boundaries in beta-Silicon Carbide
Phys. stat. sol. (b) 234, 522-540 (2002)
[Abstract] [Physica status solidi (b) ]

J. Roth
Large-Scale Molecular Dynamics Simulations of Shock Waves in Laves Crystals and Icosahedral Quasicrystals
Shock Compression of Condensed Matter 2001, AIP Conf. Proc. 620, 378-384 (2002)
[Preprint] [AIP Conf. Proc. ]

2001

G. Krdzalic, M. Brunelli and H.-R. Trebin
Temperature dependence of dislocation motion and crack propagation in a two-dimensional binary model quasicrystal
Mat. Res. Soc. Symp. Proc. Vol. 643, K7.1 1-6 (2001)

J. Roth
Shock Waves in Quasicrystals
Ferroelectics 250, 365 (2001)
(Proceedings of Aperiodic 2000, Nijmegen, July 2000)
[Abstract] [gzipped PS, 394kB] [PDF, 323kB]

2000

D. Bunz, G. Zeger, J. Roth, M. Hohl, and H.-R. Trebin
Molecular Dynamic Studies of Atomic Jumps in d-AlCuCo
Mat. Sci. Eng. A 294-296, 675-679 (2000)
(Proceedings of the 7th International Conference on Quasicrystals)
[Abstract] [gzipped PS, 3.9MB] [PDF, 2.9MB]

M. Hohl, J. Roth, H.-R. Trebin
Correlation functions and the dynamical structure factor of quasicrystals
Eur. Phys. J. B 17, 595 (2000)
[European Physical Journal B ] [Abstract]

J. Roth
Shock Waves in Quasicrystals
Mat. Sci. Eng. A 294-296, 753-756 (2000)
(Proceedings of the 7th International Conference on Quasicrystals)
[Abstract] [gzipped PS, 681kB] [PDF, 394kB]

G. Schaaf, R. Mikulla, J. Roth, and H.-R. Trebin
Numerical Simulation of Dislocation Motion in an Icosahedral Quasicrystal
Mat. Sci. Eng. A 294-296, 799-803 (2000)
(Proceedings of the 7th International Conference on Quasicrystals)
[Abstract] [gzipped PS, 1MB] [PDF, 3.7MB]

G. Schaaf, R. Mikulla, J. Roth, and H.-R. Trebin
Numerical Simulation of Dislocation Motion in Three-Dimensional Icosahedral Quasicrystals
Phil. Mag. A 80(7), 1657-1668 (2000)
[Philosophical Magazine A ] [Abstract]

1999

H.-R. Trebin
Numerical Simulations of Plasticity and Fracture in Quasicrystals
Mat. Res. Soc. Symp. Proc. Vol. 553, 337-43 (1999)
[Abstract]

H.-R. Trebin, R. Mikulla, J. Stadler, G. Schaaf, and P. Gumbsch
Molecular Dynamics Simulations of Crack Propagation in Quasicrystals
Comp. Phys. Comm. 121-122, 536-539 (1999)
[Abstract]

1998

R. Mikulla, J. Stadler, P. Gumbsch, and H.-R. Trebin
Molecular Dynamics Simulations of Crack Propagation in Quasicrystals
in "Proceedings of the 6th International Conference on Quasicrystals",
eds. S. Takeuchi and T. Fujiwara,
World Scientific Singapore 1998, p. 485-92

R. Mikulla, P. Gumbsch, and H.-R. Trebin
Dislocations in Quasicrystals and their Interaction with Cluster-like Obstacles
Phil. Mag. Lett. 78, 369-76 (1998)
[Philosophical Magazine Letters ] [Abstract]

R. Mikulla, J. Stadler, F. Krul, H.-R. Trebin, and P. Gumbsch
Crack Propagation in Quasicrystals
Phys. Rev. Lett. 81(15), 3163-3166 (1998)
[Physical Review Letters ] [Abstract]

H.-R. Trebin
Numerical simulations of dislocation motion and crack propagation in quasicrystals
in: Berichte aus den Arbeitskreisen der DGK Nr. 2,
ed. J. Schreuer, p. 55-61 (1998)

Other Publications related to IMD

J. Roth, S. Sonntag, J. Karlin, and H.-R. Trebin
Laser Ablation of Metals: Generation of Drops and Bubbles
InSiDe (Innovatives Supercomputing in Deutschland) 10(1), pp. 30-35 (2012).
Article

S. Schmauder,
Simulation als Instrument der Werkstoffentwicklung,
Metall 63 (2009) 295-297

P. Brommer and F. Gähler
Potfit: effective potentials from ab-initio data
Modelling Simul. Mater. Sci. Eng. 15, pp. 295-304 (2007).
Abstract [PDF]

P. Brommer and F. Gähler
Effective potentials for quasicrystals from ab-initio data
Phil. Mag. 86(6-8), pp. 753-758 (2006).
Abstract [PDF]

H.-R. Trebin
Problems Cracked
Chemistry in Britain 39(4), 53-55 (2003)

H.-R. Trebin
Phasons, Dislocations, and Cracks
In Quasicrystals, an introduction to structure, physical properties and application of quasicrystalline alloys,
eds. J.B. Suck, M. Schreiber, P. Häussler, ISBN 3-540-64224-2, Springer-Verlag (2002), pp. 251-61
[Springer-Verlag ]

H.-R. Trebin
Mit Supercomputern ins Innerste der Materie blicken: Crash-Simulationen von Festkörpern auf atomarer Skala
In: "... und Er würfelt doch!", Sammelband der Deutschen Physikalischen Gesellschaft zum Jahr der Physik, eds. H. Müller-Krumbhaar, H.-F. Wagner, Wiley-VCH, 417--24 (2001).

H.-R. Trebin
Numerical Simulation of Defects in Quasicrystals
In "Computer Simulations of Defects in Liquid Crystals", NATO ASI Book Series, eds. Lavrentovich OD, Pasini P, Zannoni C, Zumer S, Kluwer Academic Publishers (2001).

Habilitation, Dissertations, Thesis

Alen-Pilip Prskalo
Molecular Dynamics Simulations of Si, SiC and Si3N4 Layered Systems,
Molekulardynamische Simulationen von Si-, SiC- und Si3N4-Schichtsystemen
,
Dissertation thesis, IMWF, University of Stuttgart (2013),
fulltext

Daniel Schopf
Effective potentials for numerical investigations of complex intermetallic phases,
Effektive Potenziale zur numerischen Untersuchung komplexer intermetallischer Phasen,
Dissertation thesis, ITAP, University of Stuttgart (2013),
fulltext

Daniel Förster
Validation of the software package IMD for molecular dynamics simulations of laser induced ablation for micro propulsion,
Teachers thesis, ITAP, University of Stuttgart (2013),
fulltext

Philipp Beck
Molecular dynamics of metal oxides with induced electrostatic dipole moments,
Molekulardynamik von Metalloxiden mit induzierten elektrostatischen Dipolmomenten,
Dissertation thesis, ITAP, University of Stuttgart (2012),
fulltext

Steffen Sonntag
Computer simulations of laser ablation from simple metals to complex metallic alloys,
Computersimulationen der Laserablation von einfachen Metallen hin zu komplexen metallischen Phasen,
Dissertation thesis, ITAP, University of Stuttgart (2011),
fulltext

Holger Euchner
Lattice dynamics of complex metallic alloy,
Zur Gitterdynamik komplexer metallischer Phasen,
Dissertation thesis, ITAP, University of Stuttgart (2011),
fulltext

Daniel Schopf
Effektive Potenziale für komplexe metallische Phasen,
Effective potentials for complex metallic alloys,
Diploma thesis, ITAP, University of Stuttgart (2009),
fulltext

Frohmut Rösch
Atomistic dynamics of crack propagation in complex metallic alloys,
Atomistische Dynamik der Rissausbreitung in komplexen intermetallischen Verbindungen,
Dissertation thesis, ITAP, University of Stuttgart (2008),
fulltext

Peter Brommer
Development and test of interaction potentials for complex metallic alloys,
Entwicklung und Test von Wechselwirkungspotenzialen für komplexe intermetallische Verbindungen,
Dissertation thesis, ITAP, University of Stuttgart (2008),
fulltext

Stephen Hocker
Molekulardynamiksimulation der Diffusion in dekagonalen Quasikristallen mit optimierten Wechselwirkungspotentialen,
Molecular dynamics simulation of diffusion in decagonal quasicrystals with optimized interaction potentials,
Dissertation thesis, ITAP, University of Stuttgart (2007),
fulltext

Christian Ulrich
Simulation der Laserablation an Metallen,
Simulation of Laser Ablation in Metals,
Diploma Thesis, ITAP, University of Stuttgart (2007),
fulltext

Johannes Roth
Atomistic simulation of shock waves : from simple crystals to complex quasicrystals,
Atomistische Simulation von Stoßwellen : von einfachen Kristallen hin zu komplexen Quasikristallen,
Habilitation thesis, ITAP, University of Stuttgart (2007),
fulltext

Nicoletta Resta
Molecular dynamics simulations of precursor-derived Si-C-N ceramics,
Molekulardynamische Modellierung von Si-C-N Precursorkeramiken,
Dissertation thesis, ITAP, University of Stuttgart (2005),
fulltext

Christoph Rudhart
Crack propagation in decagonal and icosahedral quasicrystals,
Rissausbreitung in dekagonalen und ikosaedrischen Quasikristallen,
Dissertation thesis, ITAP, University of Stuttgart (2004),
fulltext

Frohmut Rösch
Numerische Studien zur Rissausbreitung in dreidimensionalen komplexen Kristallstrukturen,
Numerical studies on crack propagation in three-dimensional complex crystal structures,
Diploma thesis, ITAP, University of Stuttgart (2004),
fulltext

Peter Brommer
Entwicklung und Test von Wechselwirkungspotenzialen in Quasikristallen,
Development and test of interaction potentials in quasicrystals,
Diploma thesis, ITAP, University of Stuttgart (2003),
fulltext

Gunther Schaaf
Numerical simulation of dislocation motion in icosahedral quasicrystals,
Numerische Simulation der Versetzungsbewegung in ikosaedrischen Quasikristallen,
Dissertation thesis, ITAP, University of Stuttgart (2003),
fulltext

Marco Brunelli
Crack propagation in quasicrystals at different temperatures,
Temperaturabhängige Molekulardynamik-Simulationen der Rissausbreitung in Quasikristallen,
Dissertation thesis, ITAP, University of Stuttgart (2001),
fulltext

Gunther Schaaf
Numerische Simulation des mechanischen Verhaltens von Quasikristallen,
Diploma thesis, ITAP, University of Stuttgart (1999),
fulltext