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--- publications [2021/09/01 13:45] – [Publications on research done with potfit] 2021-20 pbro
+++ publications [2021/09/02 00:15] (current) – [Publications on research done with potfit] 2018 reordered pbro
@@ Line 62: / Line 62: @@
 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\\
@@ Line 67: / Line 72: @@
 CARBON **180**, 85–91 (2021).\\
 [[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\\
@@ Line 100: / Line 100: @@
 === 2020 ===
-H. Y. Wang, X. Y. Gao, S. M. Chen, Y. M. Li, Z. W. Wu, H. P. Ren\\
+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 ===
-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]]
-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]]
 A.S. Antropov, K.S. Fidanyan, and V.V. Stegailov\\
@@ Line 128: / Line 200: @@
 [[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\\
@@ Line 147: / Line 219: @@
 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\\
@@ Line 158: / Line 235: @@
 [[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\\
@@ Line 177: / Line 249: @@
 J. Nucl. Mater. **499**, 451–463 (2018))\\
 [[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\\
@@ Line 188: / Line 255: @@
 [[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 ===