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publications [2021/09/01 18:10] – [Publications on research done with potfit] 2020 part 2 pbropublications [2021/09/02 00:15] (current) – [Publications on research done with potfit] 2018 reordered pbro
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 J. Phys. D: Appl. Phys. **54**, 015103 (2021)\\ 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]] [[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\\ J. H. Qian, Y. H. Li, H. A. Wu, and F. C. Wang\\
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 CARBON **180**, 85–91 (2021).\\ CARBON **180**, 85–91 (2021).\\
 [[https://dx.doi.org/10.1016/j.carbon.2021.04.087|Abstract]] [[https://dx.doi.org/10.1016/j.carbon.2021.04.087|Abstract]]
- 
-D. Soares Oliveira and M. Alonso 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]] 
  
 L. J. Stanek, R. C. Clay III, M. W. C. Dharma-wardana, M. A. Wood, K. R. C. Beckwith, and M. S. Murillo\\ L. J. Stanek, R. C. Clay III, M. W. C. Dharma-wardana, M. A. Wood, K. R. C. Beckwith, and M. S. Murillo\\
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 === 2020 === === 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\\ 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**\\ **Discovering rare-earth-free magnetic materials through the development of a database**\\
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 [[https://dx.doi.org/10.1103/PhysRevMaterials.4.114408|Abstract]] [[https://dx.doi.org/10.1103/PhysRevMaterials.4.114408|Abstract]]
  
-S. Starikov, I. Gordeev, Y.Lysogorskiy, L.Kolotova, and S.Makarov\\+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**\\ **Optimized interatomic potential for study of structure and phase transitions in Si-Au and Si-Al systems**\\
 J. Comput. Mater. Sci. **184**, 109891 (2020).\\ J. Comput. Mater. Sci. **184**, 109891 (2020).\\
 [[https://doi.org/10.1016/j.commatsci.2020.109891|Abstract]] [[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\\ H. Y. Wang, X. Y. Gao, S. M. Chen, Y. M. Li, Z. W. Wu, and H. P. Ren\\
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 J. Alloys Compounds **846**, 156386 (2020).\\ J. Alloys Compounds **846**, 156386 (2020).\\
 [[https://doi.org/10.1016/j.jallcom.2020.156386|Abstract]] [[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\\ S. Xu, X. F. Fan, C. Z. Gu, Y. F. Shi, D. J. Singh, and W. T. Zheng\\
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 === 2019 === === 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\\ S. Longbottom and P. Brommer\\
 **Uncertainty quantification for classical effective potentials: an extension to //potfit//**\\ **Uncertainty quantification for classical effective potentials: an extension to //potfit//**\\
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 [[https://dx.doi.org/10.1088/1361-651X/ab0d75|Abstract]] [[http://iopscience.iop.org/article/10.1088/0965-0393/25/1/014001/pdf|PDF]] [[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]]
  
-=== 2018 === +A. N. Sobolev, O. A. Golovnia, and A. G. Popov\\ 
-H. Wang, Z. Yao, X. Gao, P. Cui, and H. Ren\\ +**Embedded atom potential for Sm–Co compounds obtained by force-matching**\\ 
-**Molecular Dynamics Investigation of the Effect of Lanthanum on the Diffusivity of Niobium in Austenite**\\ +J. Magn. Magn. Mater. **490**, 165468 (2019).\\ 
-Mater. Trans. **59**, 706–711 (2018)\\ +[[https://doi.org/10.1016/j.jmmm.2019.165468|Abstract]] 
-[[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]]+ 
 +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]]
  
-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)\\ +=== 2018 ===
-[[https://dx.doi.org/10.1016/j.jnucmat.2018.08.025|Abstract]]+
  
 A.S. Antropov, K.S. Fidanyan, and V.V. Stegailov\\ A.S. Antropov, K.S. Fidanyan, and V.V. Stegailov\\
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 [[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]] [[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]]
  
-D.E. Smirnova, S.V. Starikov, and A.M. Vlasova\\ +G. B. Bokas, Y. Shen, L. Zhao, H. W. Sheng, J. H. Perepezko, and I. Szlufarska\\ 
-**New interatomic potential for simulation of pure magnesium and magnesium hydrides**\\ +**Synthesis of Sm–Al metallic glasses designed by molecular dynamics simulations**\\ 
-Comput. Mater. Sci. **154**, 295–302 (2018)\\ +J. Mater. Sci **53**, 11488–11499 (2018)\\ 
-[[https://dx.doi.org/10.1016/j.commatsci.2018.07.051|Abstract]]+[[https://doi.org/10.1007/s10853-018-2393-2|Abstract]]
  
-Z. Yang, S. Wu, X. Zhao, M.C. Nguyen, S. Yu, T. Wen, L. Tang, F. Li, K.-M. Ho, and C.-Z. Wang\\ +M. R. Bonilla, A. Lozano, B. Escribano, J. Carrasco, and E. Akhmatskaya\\ 
-**Structures and magnetic properties of iron silicide from adaptive genetic algorithm and first-principles calculations**\\ +**Revealing the Mechanism of Sodium Diffusion in Na<sub>//x//</sub>FePO<sub>4</sub> Using an Improved Force Field**\\ 
-J. Appl. Phys. **124**, 073901 (2018)\\ +J. Phys. Chem. C **122**, 8065–8075 (2018)\\  
-[[https://dx.doi.org/10.1063/1.5036992|Abstract]]+[[http://dx.doi.org/10.1021/acs.jpcc.8b00230|Abstract]]
  
-D.E. Smirnova, S.V. Starikov, and I.S. Gordeev\\ +X. Gui, X. Zhao, Z. Sobczak, C.-Z. Wang, T. Klimczuk, K.-M. Ho, and W. Xie\\ 
-**Evaluation of the structure and properties for the high-temperature phase of zirconium from the atomistic simulations**\\ +**Ternary Bismuthide SrPtBi<sub>2</sub>: Computation and Experiment in Synergism to Explore Solid-State Materials**\\ 
-Comput. Mater. Sci. **152**, 51–59 (2018)\\ +J. Phys. Chem. C **122**, 5057–5063 (2018)\\  
-[[https://dx.doi.org/10.1016/j.commatsci.2018.05.025|Abstract]]+[[http://dx.doi.org/10.1021/acs.jpcc.7b12801|Abstract]]
  
 S. Hocker, H. Lipp, E. Eisfeld, S. Schmauder, and J. Roth\\ S. Hocker, H. Lipp, E. Eisfeld, S. Schmauder, and J. Roth\\
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 J. Chem. Phys. **149**, 024701 (2018)\\ J. Chem. Phys. **149**, 024701 (2018)\\
 [[https://dx.doi.org/10.1063/1.5029887|Abstract]] [[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\\ Z. Pei, H. Sheng, X. Zhang, R. Li, and B. Svendsen\\
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 [[http://dx.doi.org/10.1063/1.5030113|Abstract]] [[http://dx.doi.org/10.1063/1.5030113|Abstract]]
  
-Y. W. Lei, X. R. Sun, R. L. Zhou, and B. Zhang\\ +D.E. Smirnova, S.V. Starikov, and I.S. Gordeev\\ 
-**Embedded atom method potentials for Ce-Ni binary alloy**\\ +**Evaluation of the structure and properties for the high-temperature phase of zirconium from the atomistic simulations**\\ 
-Comput. Mater. Sci. **150**, 1–8 (2018)\\ +Comput. Mater. Sci. **152**, 51–59 (2018)\\ 
-[[http://dx.doi.org/10.1016/j.commatsci.2018.03.060|Abstract]]+[[https://dx.doi.org/10.1016/j.commatsci.2018.05.025|Abstract]]
  
-G. B. Bokas, Y. Shen, L. Zhao, H. W. Sheng, J. H. Perepezko, and I. Szlufarska\\ +D.E. Smirnova, S.V. Starikov, and A.M. Vlasova\\ 
-**Synthesis of Sm–Al metallic glasses designed by molecular dynamics simulations**\\ +**New interatomic potential for simulation of pure magnesium and magnesium hydrides**\\ 
-J. Mater. Sci **53**, 11488–11499 (2018)\\ +Comput. Mater. Sci. **154**, 295–302 (2018)\\ 
-[[https://doi.org/10.1007/s10853-018-2393-2|Abstract]] +[[https://dx.doi.org/10.1016/j.commatsci.2018.07.051|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]]+
  
 S. V. Starikov, L. N. Kolotova, A. Yu. Kuksin, D. E. Smirnova, and V. I. Tseplyaev\\ S. V. Starikov, L. N. Kolotova, A. Yu. Kuksin, D. E. Smirnova, and V. I. Tseplyaev\\
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 J. Nucl. Mater. **499**, 451–463 (2018))\\ J. Nucl. Mater. **499**, 451–463 (2018))\\
 [[http://dx.doi.org/10.1016/j.jnucmat.2017.11.047|Abstract]] [[http://dx.doi.org/10.1016/j.jnucmat.2017.11.047|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. V. Starikov, N. Yu. Lopanitsyna, D. E. Smirnova and S. V. Makarov\\ S. V. Starikov, N. Yu. Lopanitsyna, D. E. Smirnova and S. V. Makarov\\
Line 203: Line 255:
 [[http://dx.doi.org/10.1016/j.commatsci.2017.09.054|Abstract]] [[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 === === 2017 ===
publications.1630512622.txt.gz · Last modified: 2021/09/01 18:10 by pbro