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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

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

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

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

2018

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

2017

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 Download potential

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 Download potential

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 Download potential

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 Download potential

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 PDF Download potential

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 Download potential

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

references.txt · Last modified: 2017/11/30 16:09 by pbro