Publications
References introducing potfit
Please cite these references when referring to potfit in your publications.
potfit in general
P. Brommer, A. Kiselev, D. Schopf, P. Beck, J. Roth, and H.-R. Trebin
Classical interaction potentials for diverse materials from ab initio data: a review of potfit
Modelling Simul. Mater. Sci. Eng. 23(7), 074002 (2015).
Abstract
PDF
P. Brommer and F. Gähler
Potfit: effective potentials from ab-initio data
Modelling Simul. Mater. Sci. Eng. 15(3), pp. 295–304 (2007).
Abstract
PDF (preprint)
P. Brommer and F. Gähler
Effective potentials for quasicrystals from ab-initio data
Phil. Mag. 86(6–8), pp. 753–758 (2006).
Abstract
PDF (preprint)
potfit and OpenKIM
M. Wen, J. Li, P. Brommer, R. S. Elliott, J. P. Sethna, and E. B. Tadmor
A KIM-compliant potfit for fitting sloppy interatomic potentials: Application to the EDIP model for silicon
Modelling Simul. Mater. Sci. Eng. 25(1), 014001 (2017).
Abstract PDF
potfit and UQ
S. Longbottom and P. Brommer
Uncertainty quantification for classical effective potentials: an extension to potfit
Modelling Simul. Mater. Sci. Eng. 27(4), 044001 (2019).
Abstract PDF
Analytic potentials, angular dependent potentials (ADP)
D. Schopf, P. Brommer, B. Frigan, and H.-R. Trebin
Embedded atom method potentials for Al-Pd-Mn phases
Phys. Rev. B 85 (5), 054201 (2012).
Abstract
Polarisable force fields
P. Beck, P. Brommer, J. Roth, and H.-R. Trebin
Ab initio polarizable force field generation and application to liquid silica and magnesia
J. Chem. Phys. 135, 234512 (2011).
Abstract
Publications on research done with potfit
2021
D. Klein, E. Eisfeld, and J. Roth
Molecular dynamics simulations of the laser ablation of silicon with the thermal spike model
J. Phys. D: Appl. Phys. 54, 015103 (2021)
Abstract PDF
D. S. Oliveira and M. A. Cotta
Role of Group V Atoms during GaAs Nanowire Growth Revealed by Molecular Dynamics Simulations: Implications in the Formation of Sharp Interfaces
ACS Appl. Nano Mater. 4(3), 2903–2909 (2021).
Abstract
J. H. Qian, Y. H. Li, H. A. Wu, and F. C. Wang
Surface morphological effects on gas transport through nanochannels with atomically smooth walls
CARBON 180, 85–91 (2021).
Abstract
L. J. Stanek, R. C. Clay III, M. W. C. Dharma-wardana, M. A. Wood, K. R. C. Beckwith, and M. S. Murillo
Efficacy of the radial pair potential approximation for molecular dynamics simulations of dense plasmas
Phys. Plasmas 28, 032706 (2021).
Abstract PDF
S. Starikov, D. Smirnova, T. Pradhan, Y. Lysogorskiy, H. Chapman, M. Mrovec, and R. Drautz
Angular-dependent interatomic potential for large-scale atomistic simulation of iron: Development and comprehensive comparison with existing interatomic models
Phys. Rev. Materials 5, 063607 (2021).
Abstract
S. Starikov and D. Smirnova
Optimized interatomic potential for atomistic simulation of Zr-Nb alloy
Comput. Mater. Sci. 197, 110581 (2021).
Abstract
R. H. Wang, Y. Sun, R. M. Wentzcovitch, F. Zheng, Y. M. Fang, S. Q. Wu, Z. J. Lin, C.-Z. Wang, and K.-M. Ho
Prediction of crystal structures and motifs in the Fe-Mg-O system at Earth's core pressures
New J. Phys. 23, 063050 (2021).
Abstract PDF
F. L. Wu, S. Q. Wu, and Z. Z. Zhu
New Methods and Typical Applications of Crystal Structure Prediction
Sci. Sin. Phys. Mech. Astro 51(3), 030006 (2021).
Abstract
2020
B. Balasubramanian, M. Sakurai, C.-Z. Wang, X.S. Xu, K.-M. Ho, J. R. Chelikowsky, and D. J. Sellmyer
Synergistic computational and experimental discovery of novel magnetic materials
Mol. Sys. Des. Eng. 5, 1098–1117 (2020).
Abstract
L. Kolotova and I. Gordeev
Structure and Phase Transition Features of Monoclinic and Tetragonal Phases in U–Mo Alloys
Crystals 10(6), 515 (2020).
Abstract PDF
H. B. Luo, H. L. Zhang, H. W. Sheng, J. P. Liu, I. Szlufarska
Amorphous shear bands in SmCo5
Mater. Sci. Eng. A 785, 139340 (2020).
Abstract
D. S. Oliveira, M. A. Cotta, and J. E. Padilha
Interatomic potential for atomistic simulation of self-catalyzed GaAs nanowires growth
Comput. Mater. Sci. 183, 109805 (2020).
Abstract
M. Sakurai, R. H. Wang, T. Liao, C. Zhang, H. J. Sun, Y. Sun, H. D. Wang, X. Zhao, S. Y. Wang, B. Balasubramanian, X. S. Xu, D. J. Sellmyer, V. Antropov, J. Zhang, C.-Z. Wang, K.-M. Ho, and J. R. Chelikowsky
Discovering rare-earth-free magnetic materials through the development of a database
Phys. Rev. Mater. 4(11), 114408 (2020).
Abstract
D. Smirnova, S. Starikov, G. Díaz Leines, Y. Y. Liang, N. Wang, M. N. Popov, I. A. Abrikosov, D. G. Sangiovanni, R. Drautz, and M. Mrovec
Atomistic description of self-diffusion in molybdenum: A comparative theoretical study of non-Arrhenius behavior
Phys. Rev. Mater. 4, 013605 (2020).
Abstract
S. Starikov, I. Gordeev, Y. Lysogorskiy, L. Kolotova, and S. Makarov
Optimized interatomic potential for study of structure and phase transitions in Si-Au and Si-Al systems
J. Comput. Mater. Sci. 184, 109891 (2020).
Abstract
S. Starikov and V. Tseplyaev
Two-scale simulation of plasticity in molybdenum: Combination of atomistic simulation and dislocation dynamics with non-linear mobility function
Comput. Mater. Sci. 179, 109585 (2020).
Abstract
H. Y. Wang, X. Y. Gao, S. M. Chen, Y. M. Li, Z. W. Wu, and H. P. Ren
Effects of Al on the precipitation of B2 Cu-rich particles in Fe-Cu ferritic alloy: Experimental and theoretical study
J. Alloys Compounds 846, 156386 (2020).
Abstract
R. H. Wang, Y. Sun, V. Gvozdetskyi, X. Zhao, F. Zhang, L.-H. Xu, J. V. Zaikina, Z. J. Lin, C.-Z. Wang, and K.-M. Ho
Theoretical search for possible Li-Ni-B crystal structures using an adaptive genetic algorithm
J. Appl. Phys. 127(9), 094902 (2020).
Abstract
S. Xu, X. F. Fan, C. Z. Gu, Y. F. Shi, D. J. Singh, and W. T. Zheng
First principles and molecular dynamics study of Li wetting and diffusion on W surfaces
J. Nucl. Mater. 539, 152345 (2020).
Abstract
2019
Y. W. Lei, D. D. Li, R. L. Zhou, and B. Zhang
Embedded atom method potentials for La-Al-Ni ternary alloy
J. Appl. Phys. 125, 245109 (2019).
Abstract
Q.-J. Li, H. Sheng, and E. Ma
Strengthening in multi-principal element alloys with local-chemical-order roughened dislocation pathways
Nat. Commun. 10, 3563 (2019).
Abstract PDF
S.-S. Liu, L. C. Saha, A. Iskandarov, T. Ishimoto, T. Yamamoto, Y. Umeno, S. Matsumura, and M. Koyama
Atomic structure observations and reaction dynamics simulations on triple phase boundaries in solid-oxide fuel cells
Commun. Chem. 2, 48 (2019).
Abstract
S. Longbottom and P. Brommer
Uncertainty quantification for classical effective potentials: an extension to potfit
Modelling Simul. Mater. Sci. Eng. 27(4), 044001 (2019).
Abstract PDF
G. S. Smirnov and V. V. Stegailov
Formation free energies of point defects and thermal expansion of bcc U and Mo
J. Phys. Condens. Matter 31, 235704 (2019).
Abstract
A. N. Sobolev, O. A. Golovnia, and A. G. Popov
Embedded atom potential for Sm–Co compounds obtained by force-matching
J. Magn. Magn. Mater. 490, 165468 (2019).
Abstract
Y. N. Wang, Y. L. Shi, C. Y. Zhao, Q. J. Zheng, and J. Zhao
Photogenerated carrier dynamics at the anatase/rutile TiO2 interface
Phys. Rev. B 99(16), 165309 (2019).
Abstract
2018
A.S. Antropov, K.S. Fidanyan, and V.V. Stegailov
Phonon density of states for solid uranium: Accuracy of the embedded atom model classical interatomic potential
J. Phys.: Conf. Ser. 946, 012094 (2018)
Abstract PDF
G. B. Bokas, Y. Shen, L. Zhao, H. W. Sheng, J. H. Perepezko, and I. Szlufarska
Synthesis of Sm–Al metallic glasses designed by molecular dynamics simulations
J. Mater. Sci 53, 11488–11499 (2018)
Abstract
M. R. Bonilla, A. Lozano, B. Escribano, J. Carrasco, and E. Akhmatskaya
Revealing the Mechanism of Sodium Diffusion in NaxFePO4 Using an Improved Force Field
J. Phys. Chem. C 122, 8065–8075 (2018)
Abstract
X. Gui, X. Zhao, Z. Sobczak, C.-Z. Wang, T. Klimczuk, K.-M. Ho, and W. Xie
Ternary Bismuthide SrPtBi2: Computation and Experiment in Synergism to Explore Solid-State Materials
J. Phys. Chem. C 122, 5057–5063 (2018)
Abstract
S. Hocker, H. Lipp, E. Eisfeld, S. Schmauder, and J. Roth
Precipitation strengthening in Cu–Ni–Si alloys modeled with ab initio based interatomic potentials
J. Chem. Phys. 149, 024701 (2018)
Abstract
Y. W. Lei, X. R. Sun, R. L. Zhou, and B. Zhang
Embedded atom method potentials for Ce-Ni binary alloy
Comput. Mater. Sci. 150, 1–8 (2018)
Abstract
Z. Pei, H. Sheng, X. Zhang, R. Li, and B. Svendsen
Tunable twin stability and an accurate magnesium interatomic potential for dislocation-twin interactions
Materials & Design 153, 232–241 (2018)
Abstract
W. Setyawan, N. Gao, and R. J. Kurtz
A tungsten-rhenium interatomic potential for point defect studies
J. Appl. Phys. 123, 205102 (2018)
Abstract
D.E. Smirnova, S.V. Starikov, and I.S. Gordeev
Evaluation of the structure and properties for the high-temperature phase of zirconium from the atomistic simulations
Comput. Mater. Sci. 152, 51–59 (2018)
Abstract
D.E. Smirnova, S.V. Starikov, and A.M. Vlasova
New interatomic potential for simulation of pure magnesium and magnesium hydrides
Comput. Mater. Sci. 154, 295–302 (2018)
Abstract
S. V. Starikov, L. N. Kolotova, A. Yu. Kuksin, D. E. Smirnova, and V. I. Tseplyaev
Atomistic simulation of cubic and tetragonal phases of U-Mo alloy: Structure and thermodynamic properties
J. Nucl. Mater. 499, 451–463 (2018))
Abstract
S. V. Starikov, N. Yu. Lopanitsyna, D. E. Smirnova and S. V. Makarov
Atomistic simulation of Si-Au melt crystallization with novel interatomic potential
Comp. Mater. Sci. 142, 303–311 (2018)
Abstract
S. Starikov and M. Korneva
Description of phase transitions through accumulation of point defects: UN, UO2 and UC
J. Nucl. Mater. 510, 373–381 (2018)
Abstract
H. Wang, Z. Yao, X. Gao, P. Cui, and H. Ren
Molecular Dynamics Investigation of the Effect of Lanthanum on the Diffusivity of Niobium in Austenite
Mater. Trans. 59, 706–711 (2018)
Abstract PDF
Z. Yang, S. Wu, X. Zhao, M.C. Nguyen, S. Yu, T. Wen, L. Tang, F. Li, K.-M. Ho, and C.-Z. Wang
Structures and magnetic properties of iron silicide from adaptive genetic algorithm and first-principles calculations
J. Appl. Phys. 124, 073901 (2018)
Abstract
2017
X. Zhao, C.-Z. Wang, M. Kim, and K.-M. Ho
Fe-Cluster Compounds of Chalcogenides: Candidates for Rare-Earth-Free Permanent Magnet and Magnetic Nodal-Line Topological Material
Inorg. Chem. 56, 14577–14583 (2017)
Abstract
M. Wen, S. N. Shirodkar, P. Plecháč, E. Kaxiras, R. S. Elliott, and E. B. Tadmor
A force-matching Stillinger-Weber potential for MoS2: Parameterization and Fisher information theory based sensitivity analysis
J. Appl. Phys. 122, 244301 (2017)
Abstract
S. Q. Wu, B. Balamurugan, X. Zhao, S. Yu, M. C. Nguyen, Y. Sun, S. R. Valloppilly, D. J. Sellmyer, K. M. Ho and C. Z. Wang
Exploring new phases of Fe3−xCoxC for rare-earth-free magnets
J. Phys. D: Appl. Phys 50, 215005 (2017)
Abstract
L. N. Kolotova and S. V. Starikov
Atomistic simulation of defect formation and structure transitions in U-Mo alloys in swift heavy ion irradiation
J. Nucl. Mater. 495, 111–117 (2017)
Abstract
L. P. Bulat, A. A. Ivanov, V. B. Osvenskii, D. A. Pshenay-Severin, and A. I. Sorokin
Thermal conductivity of Cu2Se taking into account the influence of mobile copper ions
Phys. Solid State 59, 2097–2102 (2017)
Abstract
P.-W. Ma, S. L. Dudarev, and J. S. Wróbel
Dynamic simulation of structural phase transitions in magnetic iron
Phys. Rev. B 96, 094418 (2017).
Abstract
Y. Shi, H. Sun, M. C. Nguyen, C. Wang, K. Ho, W. A. Saidid, and Jin Zhao
Structures of defects on anatase TiO2(001) surfaces
Nanoscale 9 11553–11565 (2017).
Abstract
X. Zhao, S. Yu, S. Wu, M. C. Nguyen, C.-Z. Wang, and K.-M. Ho
Structures, phase transitions, and magnetic properties of Co3Si from first-principles calculations
Phys. Rev. B 96 024422 (2017).
Abstract
P. Korotaev, A. Kuksin, P. Pokatashkin, and A. Yanilkin
Quantum and Classical Molecular Dynamics Simulation of Boron Carbide Behavior Under Pressure
AIP Conf. Proc. 1793, 070014 (2017).
Abstract PDF
K. P. Migdal, P. A. Pokatashkin, and A. V. Yanilkin
Thermodynamic properties and phase transitions of gamma and liquid uranium: QMD and classical MD modeling
AIP Conf. Proc. 1793, 070016 (2017).
Abstract PDF
H. Mu, B. Xu, C. Ouyang, and X. Lei
Highly optimized embedding atom method potential for Pt-Cu alloys
J. Alloys Compounds 696 470–480 (2017).
Abstract
S. Starikov, A. Kuksin, and D. Smirnova
Multi-scale model for point defects behaviour in uranium mononitride
J. Phys.: Conf. Series 781(1), 012044 (2017).
Abstract PDF
A.S. Rokhmanenkov, A.Yu. Kuksin, and A.V. Yanilkin
Simulation of hydrogen diffusion in TiHx structures
Phys. Met. Metallogr. 118(1), 28–38 (2017).
Abstract
D.E. Smirnova and S.V. Starikov
An interatomic potential for simulation of Zr-Nb system
Comput. Mater. Sci. 129, 259–272 (2017).
Abstract
A.M Iskandarov, Y. Ding, and Y. Umeno
Effect of cation dopants in zirconia on interfacial properties in nickel/zirconia systems: an atomistic modeling study
J. Phys.: Condens. Matter 29(4), 045001 (2017).
Abstract
M. Wen, J. Li, P. Brommer, R. S. Elliott, J. P. Sethna, and E. B. Tadmor
A KIM-compliant potfit for fitting sloppy interatomic potentials: Application to the EDIP model for silicon
Modelling Simul. Mater. Sci. Eng. 25(1), 014001 (2017).
Abstract PDF
2016
J. Roth, A. Kiselev, and H.-R. Trebin
Studying Laser Ablation with Molecular Dynamics Simulations: From Metals to Covalent Materials
2016 Progress In Electromagnetic Research Symposium (PIERS), 2420–2424 (2016).
Abstract
X. Zhao, L. Ke, C.-Z. Wang, and K.-M. Ho
Metastable cobalt nitride structures with high magnetic anisotropy for rare-earth free magnets
Phys. Chem. Chem. Phys., 18, 31680–31690 (2016).
Abstract
V.I. Tseplyaev and S.V. Starikov
The atomistic simulation of pressure-induced phase transition in uranium mononitride
J. Nucl. Mater. 480 7–14 (2016).
Abstract
A.Yu. Kuksin, S.V. Starikov, D.E. Smirnova, and V.I. Tseplyaev
The diffusion of point defects in uranium mononitride: Combination of DFT and atomistic simulation with novel potential
J. Alloys Compounds 658 385–394 (2016).
Abstract
S.V. Starikov and L.N. Kolotova
Features of cubic and tetragonal structures of U–Mo alloys: Atomistic simulation
Scripta Mater. 113, 27–30 (2016).
Abstract
J. Xu and C.B. Wang, W. Zhang, C.L. Ren, H.F. Gong, and P. Huai
Atomistic simulations of the interactions of helium with dislocations in nickel
Nucl. Mater. Energy 7 12–19 (2016).
Abstract
J. Xu and C.B. Wang, W. Zhang, C.L. Ren, H.F. Gong, and P. Huai
Atomistic Simulations of the Effect of Helium on the Dissociation of Screw Dislocations in Nickel
Chin. Phys. Lett. 33(2) 026102 (2016).
Abstract
W. Zhang, C.B. Wang, H.F. Gong, Z.J. Xu, C.L. Ren, J.X. Dai, P. Huai, Z.Y. Zhu, H.Q. Deng, and W.Y. Hu
Development of a pair potential for Ni-He
J. Nucl. Mater. 472 105–109 (2016).
Abstract
2015
X. Zhao, L.Q. Ke, M.C. Nguyen, C.-Z. Wang and K.M. Ho
Structures and magnetic properties of Co-Zr-B magnets studied by first-principles calculations
J. Appl. Phys. 117, 243902 (2015).
Abstract
P. Pokatashkin, A. Kuksin and A. Yanilkin
Angular dependent potential for α-boron and large-scale molecular dynamics simulations
Modelling Simul. Mater. Sci. Eng. 23, 045014 (2015)
Abstract
H.Y. Geng
Accelerating ab initio path integral molecular dynamics with multilevel sampling of potential surface
J. Comput. Phys. 283, 299–311 (2015)
Abstract
V. Stegailov and P. Zhilyaev
Pressure in electronically excited warm dense metals
Contrib. Plasma Phys. 55(2–3), 164–171 (2015)
Abstract
A.M. Iskandarov, A. Kubo and Y. Umeno
Development of a new dipole model: interatomic potential for yttria-stabilized zirconia for bulk and surface
J. Phys: Condens. Matter 27(1), 015005 (2015).
Abstract
2014
F. Zhang, M. Ji, X.-W. Fang, Y. Sun, C.-Z. Wang, M.I. Mendelev, M.J. Kramer, R.E. Napolitano, K.-M. Ho
Composition-dependent stability of the medium-range order responsible for metallic glass formation
Acta Mater. 81, 337–344 (2014).
Abstract
L. Zhong, J. Wang, H. Sheng, Ze Zhang, and S. X. Mao
Formation of monatomic metallic glasses through ultrafast liquid quenching
Nature 512 (7513), 177–180 (2014).
Abstract
D. Schopf, H. Euchner, and H.-R. Trebin
Effective potentials for simulations of the thermal conductivity of type-I semiconductor clathrate systems
Phys. Rev. B 89 (21), 214306 (2014).
Abstract
X. Zhao, Q. Shu, M. C. Nguyen, Y. Wang, et al.
Interface Structure Prediction from First-Principles
J. Phys. Chem. C 118 (18), 9524–9530 (2014).
Abstract
X. Zhao, M. C. Nguyen, W. Y. Zhang, C. Z. Wang, et al.
Exploring the Structural Complexity of Intermetallic Compounds by an Adaptive Genetic Algorithm
Phys. Rev. Lett. 112 (04), 045502 (2014).
Abstract
2013
A.M. Iskandarov, A. Kubo, and Y. Umeno
Development of Interatomic Potential for Molecular Dynamics Simulation of Ni/YSZ Anode in Solid Oxide Fuel Cells
ECS Trans. 57 (1) 2811–2819 (2013).
Abstract
M.C. Nguyen, J.-H. Choi, X. Zhao, C.-Z. Wang, Z. Zhang, and K.-M. Ho
New Layered Structures of Cuprous Chalcogenides as Thin Film Solar Cell Materials: Cu2Te and Cu2Se
Phys. Rev. Lett. 111 (16), 165502 (2013).
Abstract
X. Zhao, M. C. Nguyen, C.-Z. Wang, and K.-M. Ho
Structures and stabilities of alkaline earth metal peroxides XO2 (X = Ca, Be, Mg) studied by a genetic algorithm
RSC Advances 3 (44), 22135–22139 (2013).
Abstract
M.C. Nguyen, L. Ke, X. Zhao, V. Antropov, C.-Z. Wang, and K.-M. Ho
Atomic Structure and Magnetic Properties of HfCo7 Alloy
IEEE Trans. Magn. 49 (7), 3281–3283 (2013).
Abstract
Z. Pei, L.-F. Zhu, M. Friák, et al.
Ab initio and atomistic study of generalized stacking fault energies in Mg and Mg–Y alloys
New J. Phys. 15 (4), 043020 (2013).
Abstract
G. E. Norman, S. V. Starikov, V. V. Stegailov, I. M. Saitov, and P. A. Zhilyaev
Atomistic Modeling of Warm Dense Matter in the Two-Temperature State
Contrib. Plasma Phys. 53 (2), 1521–3986 (2013).
Abstract
D. E. Smirnova, A. Y. Kuksin, S. V. Starikov, V. V. Stegailov, Z. Insepov, J. Rest, and A. M. Yacout
A ternary EAM interatomic potential for U-Mo alloys with xenon
Modelling Simul. Mater. Sci. Eng. 21 (3), 035011 (2013).
Abstract
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. Mat. 24 (48), 485401 (2012).
Abstract
H. W. Sheng, E. Ma, and M. J. Kramer
Relating Dynamic Properties to Atomic Structure in Metallic Glasses
JOM 64 (7), 856–881 (2012).
Abstract
G. Norman, S. Starikov, V. Stegailov, et al.
Nanomodification of gold surface by picosecond soft x-ray laser pulse
J. Appl. Phys. 112 (1), 013104 (2012).
Abstract
G. Norman, S. Starikov, and V. Stegailov
Atomistic simulation of laser ablation of gold: Effect of pressure relaxation
J. Exp. Theor. Phys. 114 (5), 792–800 (2012).
Abstract
D. E. Smirnova, S. V. Starikov, and V. V. Stegailov
New interatomic potential for computation of mechanical and thermodynamic properties of uranium in a wide range of pressures and temperatures
Phys. Metals Metallography 113 (2), 107–116 (2012).
Abstract
D. Schopf, P. Brommer, B. Frigan, and H.-R. Trebin
Embedded atom method potentials for Al-Pd-Mn phases
Phys. Rev. B 85 (5), 054201 (2012).
Abstract
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D. E. Smirnova, S. V. Starikov, and V. V. Stegailov
Interatomic potential for uranium in a wide range of pressures and temperatures
J. Phys.: Condens. Matter 24(1) 015702 (2012).
Abstract
J. Ding, Y.-Q. Cheng, H. Sheng, and E. Ma
Short-range structural signature of excess specific heat and fragility of metallic-glass-forming supercooled liquids
Phys. Rev. B 85 (6), 060201(R) (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 (8), 084707 (2012).
Abstract
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2011
P. Beck, P. Brommer, J. Roth, and H.-R. Trebin
Ab initio polarizable force field generation and application to liquid silica and magnesia
J. Chem. Phys. 135, 234512 (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*(18), 184203 (2011).
Abstract
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H. W. Sheng, M. J. Kramer, A. Cadien, T. Fujita, and M. W. Chen
Highly optimized embedded-atom-method potentials for fourteen fcc metals
Phys. Rev. B 83(13), 134118 (2011).
Abstract
Potential database
S. V. Starikov, V. V. Stegailov, G. E. Norman, V. E. Fortov, et al.
Laser ablation of gold: Experiment and atomistic simulation
JETP Letters 93(11), 642–647 (2011).
Abstract
S. V. Starikov, Z. Insepov, J. Rest, A. Y. Kuksin, G. E. Norman, V. V. Stegailov, and A. V. Yanilkin
Radiation-induced damage and evolution of defects in Mo
Phys. Rev. B 84(10), 104109 (2011).
Abstract
2010
M.R. Fellinger, H. Park, and J.W. Wilkins
Force-matched embedded-atom method potential for niobium
Phys. Rev. B 81(14), 144119 (2010).
Abstract
J. Wang, A. Horsfield, P.D. Lee, and P. Brommer
Heterogeneous nucleation of solid Al from the melt by Al3Ti: molecular dynamic simulations
Phys. Rev. B 82(14), 144203 (2010).
Abstract
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
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Y.Q. Cheng, E. Ma, and H.W. Sheng
Atomic Level Structure in Multicomponent Bulk Metallic Glass
Phys. Rev. Lett. 102(24), 245501 (2009).
Abstract
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
2008
Y.Q. Cheng, A.J. Cao, H.W. Sheng, and E. Ma
Local order influences initiation of plastic flow in metallic glass: Effects of alloy composition and sample cooling history
Acta Mater. 56 (18), pp. 5263–5275 (2008).
Abstract
2007
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
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2006
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
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
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P. Brommer and F. Gähler
Effective potentials for quasicrystals from ab-initio data
Phil. Mag. 86(6–8), pp. 753–758 (2006).
Abstract
M. Mihalkovič and M. Widom
Canonical cell model of cadmium-based icosahedral alloys
Phil. Mag. 86(3–5), pp. 519–527 (2006).
Abstract