potfit wiki

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~~NOTOC~~
====== Publications ======

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==== 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).\\
[[http://dx.doi.org/10.1088/0965-0393/23/7/074002|Abstract]]
[[http://iopscience.iop.org/article/10.1088/0965-0393/23/7/074002/pdf|PDF]]

P. Brommer and F. Gähler\\
**Potfit: effective potentials from ab-initio data**\\
Modelling Simul. Mater. Sci. Eng. **15**(3), pp. 295–304 (2007).\\
[[http://dx.doi.org/10.1088/0965-0393/15/3/008|Abstract]]
[[https://arxiv.org/abs/0704.0185|PDF (preprint)]]

P. Brommer and F. Gähler\\
**Effective potentials for quasicrystals from ab-initio data**\\
Phil. Mag. **86**(6–8), pp. 753–758 (2006).\\
[[http://dx.doi.org/10.1080/14786430500333349|Abstract]]
[[https://arxiv.org/abs/0704.0163|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).\\
[[https://dx.doi.org/10.1088/0965-0393/25/1/014001|Abstract]] [[https://iopscience.iop.org/article/10.1088/1361-651X/ab0d75/pdf|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).\\
[[https://dx.doi.org/10.1088/1361-651X/ab0d75|Abstract]] [[http://iopscience.iop.org/article/10.1088/0965-0393/25/1/014001/pdf|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).\\
[[http://dx.doi.org/10.1103/PhysRevB.85.054201|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).\\
[[http://dx.doi.org/10.1063/1.3668603|Abstract]]

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==== 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)\\
[[https://dx.doi.org/10.1088/1361-6463/abb38e|Abstract]] [[https://iopscience.iop.org/article/10.1088/1361-6463/abb38e/pdf|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).\\
[[https://dx.doi.org/10.1021/acsanm.1c00057|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).\\
[[https://dx.doi.org/10.1016/j.carbon.2021.04.087|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).\\
[[https://dx.doi.org/10.1063/5.0040062|Abstract]] [[https://aip.scitation.org/doi/pdf/10.1063/5.0040062|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).\\
[[https://dx.doi.org/10.1103/PhysRevMaterials.5.063607|Abstract]]

S. Starikov and D. Smirnova\\
**Optimized interatomic potential for atomistic simulation of Zr-Nb alloy**\\
Comput. Mater. Sci. **197**, 110581 (2021).\\
[[https://dx.doi.org/10.1016/j.commatsci.2021.110581|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).\\
[[https://dx.doi.org/10.1088/1367-2630/ac0287|Abstract]] [[https://iopscience.iop.org/article/10.1088/1367-2630/ac0287/pdf|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).\\
[[https://doi.org/10.1360/SSPMA-2020-0405|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).\\
[[https://doi.org//10.1039/D0ME00050G|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).\\
[[https://doi.org/10.3390/cryst10060515|Abstract]] [[https://www.mdpi.com/2073-4352/10/6/515/pdf|PDF]]

H. B. Luo, H. L. Zhang, H. W. Sheng, J. P. Liu, I. Szlufarska\\
**Amorphous shear bands in SmCo<sub>5</sub>**\\
Mater. Sci. Eng. A **785**, 139340 (2020).\\
[[https://doi.org/10.1016/j.msea.2020.139340|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).\\
[[https://dx.doi.org/10.1016/j.commatsci.2020.109805|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).\\
[[https://dx.doi.org/10.1103/PhysRevMaterials.4.114408|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).\\
[[https://doi.org/10.1103/PhysRevMaterials.4.013605|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).\\
[[https://doi.org/10.1016/j.commatsci.2020.109891|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).\\
[[https://doi.org/10.1016/j.commatsci.2020.109585|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).\\
[[https://doi.org/10.1016/j.jallcom.2020.156386|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).\\
[[https://doi.org/10.1063/1.5138642|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).\\
[[https://doi.org/10.1016/j.jnucmat.2020.152345|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).\\
[[https://doi.org/10.1063/1.5098808|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).\\
[[https://dx.doi.org/10.1038/s41467-019-11464-7|Abstract]] [[https://www.nature.com/articles/s41467-019-11464-7.pdf|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).\\
[[https://doi.org/10.1038/s42004-019-0148-x|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).\\
[[https://dx.doi.org/10.1088/1361-651X/ab0d75|Abstract]] [[http://iopscience.iop.org/article/10.1088/0965-0393/25/1/014001/pdf|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).\\
[[https://doi.org/10.1088/1361-648X/ab0e31|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).\\
[[https://doi.org/10.1016/j.jmmm.2019.165468|Abstract]]

Y. N. Wang, Y. L. Shi, C. Y. Zhao, Q. J. Zheng, and J. Zhao\\
**Photogenerated carrier dynamics at the anatase/rutile TiO<sub>2</sub> interface**\\
Phys. Rev. B **99**(16), 165309 (2019).\\
[[https://doi.org/10.1103/PhysRevB.99.165309|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)\\
[[https://dx.doi.org/10.1088/1742-6596/946/1/012094|Abstract]] [[http://iopscience.iop.org/article/10.1088/1742-6596/946/1/012094/pdf|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)\\
[[https://doi.org/10.1007/s10853-018-2393-2|Abstract]]

M. R. Bonilla, A. Lozano, B. Escribano, J. Carrasco, and E. Akhmatskaya\\
**Revealing the Mechanism of Sodium Diffusion in Na<sub>//x//</sub>FePO<sub>4</sub> Using an Improved Force Field**\\
J. Phys. Chem. C **122**, 8065–8075 (2018)\\ 
[[http://dx.doi.org/10.1021/acs.jpcc.8b00230|Abstract]]

X. Gui, X. Zhao, Z. Sobczak, C.-Z. Wang, T. Klimczuk, K.-M. Ho, and W. Xie\\
**Ternary Bismuthide SrPtBi<sub>2</sub>: Computation and Experiment in Synergism to Explore Solid-State Materials**\\
J. Phys. Chem. C **122**, 5057–5063 (2018)\\ 
[[http://dx.doi.org/10.1021/acs.jpcc.7b12801|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)\\
[[https://dx.doi.org/10.1063/1.5029887|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)\\
[[http://dx.doi.org/10.1016/j.commatsci.2018.03.060|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)\\
[[http://dx.doi.org/10.1016/j.matdes.2018.04.085|Abstract]]

W. Setyawan, N. Gao, and R. J. Kurtz\\
**A tungsten-rhenium interatomic potential for point defect studies**\\
J. Appl. Phys. **123**, 205102 (2018)\\
[[http://dx.doi.org/10.1063/1.5030113|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)\\
[[https://dx.doi.org/10.1016/j.commatsci.2018.05.025|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)\\
[[https://dx.doi.org/10.1016/j.commatsci.2018.07.051|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))\\
[[http://dx.doi.org/10.1016/j.jnucmat.2017.11.047|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)\\
[[http://dx.doi.org/10.1016/j.commatsci.2017.09.054|Abstract]]

S. Starikov and M. Korneva\\
**Description of phase transitions through accumulation of point defects: UN, UO<sub>2</sub> and UC**\\
J. Nucl. Mater. **510**, 373–381 (2018)\\
[[https://dx.doi.org/10.1016/j.jnucmat.2018.08.025|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)\\
[[https://dx.doi.org/10.2320/matertrans.M2018013|Abstract]] [[https://www.jstage.jst.go.jp/article/matertrans/59/5/59_M2018013/_pdf/-char/en|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)\\
[[https://dx.doi.org/10.1063/1.5036992|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)\\
[[http://dx.doi.org/10.1021/acs.inorgchem.7b02318|Abstract]]

M. Wen, S. N. Shirodkar, P. Plecháč, E. Kaxiras, R. S. Elliott, and E. B. Tadmor\\
**A force-matching Stillinger-Weber potential for MoS<sub>2</sub>: Parameterization and Fisher information theory based sensitivity analysis**\\
J. Appl. Phys. **122**, 244301 (2017)\\
[[http://dx.doi.org/10.1063/1.5007842|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 Fe<sub>3−x</sub>Co<sub>x</sub>C for rare-earth-free magnets**\\
J. Phys. D: Appl. Phys **50**, 215005 (2017)\\
[[http://dx.doi.org/10.1088/1361-6463/aa6b85|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)\\
[[https://dx.doi.org/10.1016/j.jnucmat.2017.07.044|Abstract]]

L. P. Bulat, A. A. Ivanov, V. B. Osvenskii, D. A. Pshenay-Severin, and A. I. Sorokin\\
**Thermal conductivity of Cu<sub>2</sub>Se taking into account the influence of mobile copper ions**\\
Phys. Solid State **59**, 2097–2102 (2017)\\
[[https://dx.doi.org/10.1134/S1063783417100080|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).\\
[[https://dx.doi.org/10.1103/PhysRevB.96.094418|Abstract]]

Y. Shi, H. Sun, M. C. Nguyen, C. Wang, K. Ho,  W. A. Saidid, and Jin Zhao\\
**Structures of defects on anatase TiO<sub>2</sub>(001) surfaces**\\
Nanoscale **9** 11553–11565 (2017).\\
[[https://dx.doi.org/10.1039/C7NR02458D|Abstract]]

X. Zhao, S. Yu, S. Wu, M. C. Nguyen, C.-Z. Wang, and K.-M. Ho\\
**Structures, phase transitions, and magnetic properties of Co<sub>3</sub>Si from first-principles calculations**\\
Phys. Rev. B **96** 024422 (2017).\\
[[https://dx.doi.org/10.1103/PhysRevB.96.024422|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).\\
[[https://dx.doi.org/10.1063/1.4971602|Abstract]] [[http://aip.scitation.org/doi/pdf/10.1063/1.4971602|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).\\
[[https://dx.doi.org/10.1063/1.4971604|Abstract]] [[http://aip.scitation.org/doi/pdf/10.1063/1.4971604|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).\\
[[https://dx.doi.org/10.1016/j.jallcom.2016.11.291|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).\\
[[https://dx.doi.org/10.1088/1742-6596/781/1/012044|Abstract]] [[http://iopscience.iop.org/article/10.1088/1742-6596/781/1/012044/pdf|PDF]]

A.S. Rokhmanenkov, A.Yu. Kuksin, and A.V. Yanilkin\\
**Simulation of hydrogen diffusion in TiH<sub>x</sub> structures**\\
Phys. Met. Metallogr. **118**(1), 28–38 (2017).\\
[[http://dx.doi.org/10.1134/S0031918X16100094|Abstract]]
    
D.E. Smirnova and S.V. Starikov\\
**An interatomic potential for simulation of Zr-Nb system **\\
Comput. Mater. Sci. **129**, 259–272 (2017).\\
[[http://dx.doi.org/10.1016/j.commatsci.2016.12.016|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).\\
[[http://dx.doi.org/10.1088/1361-648X/29/4/045001|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).\\
[[http://dx.doi.org/10.1088/0965-0393/25/1/014001|Abstract]] [[http://iopscience.iop.org/article/10.1088/0965-0393/25/1/014001/pdf|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).\\
[[http://dx.doi.org/10.1109/PIERS.2016.7734998|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).\\
[[http://dx.doi.org/10.1039/C6CP06024B|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).\\
[[http://dx.doi.org/10.1016/j.jnucmat.2016.07.048/|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).\\
[[http://dx.doi.org/10.1016/j.jallcom.2015.10.223|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).\\
[[http://dx.doi.org/10.1016/j.scriptamat.2015.10.012|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).\\
[[http://dx.doi.org/10.1016/j.nme.2016.02.007|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).\\
[[http://dx.doi.org/10.1088/0256-307X/33/2/026102|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).\\
[[http://dx.doi.org/10.1016/j.jnucmat.2015.12.033|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).\\
[[http://dx.doi.org/10.1063/1.4922984|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)\\
[[http://dx.doi.org/10.1088/0965-0393/23/4/045014|Abstract]]

H.Y. Geng\\
**Accelerating //ab initio// path integral molecular dynamics with multilevel sampling of potential surface**\\
J. Comput. Phys. **283**,  299–311 (2015)\\
[[http://dx.doi.org/10.1016/j.jcp.2014.12.007|Abstract]]

V. Stegailov and P. Zhilyaev\\
**Pressure in electronically excited warm dense metals**\\
Contrib. Plasma Phys. **55**(2–3), 164–171 (2015)\\
[[http://dx.doi.org/10.1002/ctpp.201400103|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).\\
[[http://dx.doi.org/10.1088/0953-8984/27/1/015005|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).\\
[[http://dx.doi.org/10.1016/j.actamat.2014.08.041|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).\\
[[http://dx.doi.org/10.1038/nature13617|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).\\
[[http://dx.doi.org/10.1103/PhysRevB.89.214306|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).\\
[[http://dx.doi.org/10.1021/jp5010852|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).\\
[[http://dx.doi.org/10.1103/PhysRevLett.112.045502|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).\\
[[http://dx.doi.org/10.1149/05701.2811ecst|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: Cu<sub>2</sub>Te and Cu<sub>2</sub>Se**\\
Phys. Rev. Lett. **111** (16), 165502 (2013).\\
[[http://dx.doi.org/10.1103/PhysRevLett.111.165502|Abstract]]

X. Zhao, M. C. Nguyen, C.-Z. Wang, and K.-M. Ho\\
**Structures and stabilities of alkaline earth metal peroxides XO<sub>2</sub> (X = Ca, Be, Mg) studied by a genetic algorithm**\\
RSC Advances **3** (44), 22135–22139 (2013).\\
[[http://dx.doi.org/10.1039/c3ra43617a|Abstract]]

M.C. Nguyen, L. Ke, X. Zhao, V. Antropov, C.-Z. Wang, and K.-M. Ho\\
**Atomic Structure and Magnetic Properties of HfCo<sub>7</sub> Alloy**\\
IEEE Trans. Magn. **49** (7), 3281–3283 (2013).\\
[[http://dx.doi.org/10.1109/TMAG.2013.2240272|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).\\
[[http://dx.doi.org/10.1088/1367-2630/15/4/043020|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).\\
[[http://dx.doi.org/10.1002/ctpp.201310025|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).\\
[[http://dx.doi.org/10.1088/0965-0393/21/3/035011|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).\\
[[http://dx.doi.org/10.1088/0953-8984/24/48/485401|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).\\
[[http://dx.doi.org/10.1007/s11837-012-0360-y|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).\\
[[http://dx.doi.org/10.1063/1.4731752|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).\\
[[http://dx.doi.org/10.1134/S1063776112040115|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).\\
[[http://dx.doi.org/10.1134/S0031918X12020147|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).\\
[[http://dx.doi.org/10.1103/PhysRevB.85.054201|Abstract]]
[[potentials:alpdmn|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).\\
[[http://dx.doi.org/10.1088/0953-8984/24/1/015702|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).\\
[[http://dx.doi.org/10.1103/PhysRevB.85.060201|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).\\
[[http://dx.doi.org/10.1063/1.3685900|Abstract]]
[[potentials:sio|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).\\
[[http://dx.doi.org/10.1063/1.3668603|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).\\
[[http://dx.doi.org/10.1103/PhysRevB.84.184203|Abstract]]
[[potentials:alpdmn|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).\\
[[http://dx.doi.org/10.1103/PhysRevB.83.134118|Abstract]]
[[https://sites.google.com/a/gmu.edu/eam-potential-database/|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).\\
[[http://dx.doi.org/10.1134/S0021364011110129|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).\\
[[http://dx.doi.org/10.1103/PhysRevB.84.104109|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).\\
[[http://dx.doi.org/10.1103/PhysRevB.81.144119|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).\\
[[http://dx.doi.org/10.1103/PhysRevB.82.144203|Abstract]]

===2009===

P. Brommer, M. de Boissieu, H. Euchner, S. Francoual, F. Gähler, M. Johnson, K. Parlinski, and K. Schmalzl\\
**Vibrational properties of MgZn<sub>2</sub>**\\
Z. Kristallogr. **224**(1–2), pp. 97–100 (2009).\\
[[http://dx.doi.org/10.1524/zkri.2009.1085|Abstract]]
[[potentials:mgzn|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).\\
[[http://dx.doi.org/10.1103/PhysRevLett.102.245501|Abstract]]

F. Rösch and H.-R. Trebin\\
**Brittle fracture in a complex metallic compound from an atomistic viewpoint: NbCr<sub>2</sub>, a case study**\\
EPL **85**, 56002 (2009).
[[http://dx.doi.org/10.1209/0295-5075/85/56002|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).\\
[[http://dx.doi.org/10.1016/j.actamat.2008.07.011|Abstract]]

===2007===

P. Brommer, F. Gähler, and M. Mihalkovič\\
**Ordering and correlation of cluster orientations in CaCd<sub>6</sub>**\\
Phil. Mag. **87** (18–21), pp. 2671–2677 (2007).\\
[[http://dx.doi.org/10.1080/14786430701361370|Abstract]]
[[potentials:cacd|Download potential]]

===2006===

F. Rösch, H.-R. Trebin, and P. Gumbsch\\
**Interatomic potentials and the simulation of fracture: C15 NbCr<sub>2</sub>**\\
Int. J. Fracture **139**(3–4), pp. 517–526 (2006).\\
[[http://dx.doi.org/10.1007/s10704-006-0065-8|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).\\
[[http://dx.doi.org/10.1080/14786430500259734|Abstract]]
[[potentials:alnico|Download potential]]

P. Brommer and F. Gähler\\
**Effective potentials for quasicrystals from ab-initio data**\\
Phil. Mag. **86**(6–8), pp. 753–758 (2006).\\
[[http://dx.doi.org/10.1080/14786430500333349|Abstract]]

M. Mihalkovič and M. Widom\\
**Canonical cell model of cadmium-based icosahedral alloys**\\
Phil. Mag. **86**(3–5), pp. 519–527 (2006).\\
[[http://dx.doi.org/10.1080/14786430500333356|Abstract]]