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publications [2021/08/31 19:11] – [References introducing potfit] change pdf links pbro | publications [2021/09/02 00:15] (current) – [Publications on research done with potfit] 2018 reordered pbro | ||
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=== 2021 === | === 2021 === | ||
- | J. H. Qian, Y. H. Li, H. A. Wu, and F. C. Wang\\ | + | D. Klein, E. Eisfeld, and J. Roth\\ |
- | **Surface morphological effects on gas transport through nanochannels | + | **Molecular dynamics simulations of the laser ablation of silicon |
- | CARBON | + | J. Phys. D: Appl. Phys. **54**, 015103 |
- | [[https:// | + | [[https:// |
- | D. Soares | + | D. S. Oliveira and M. A. Cotta\\ |
**Role of Group V Atoms during GaAs Nanowire Growth Revealed by Molecular Dynamics Simulations: | **Role of Group V Atoms during GaAs Nanowire Growth Revealed by Molecular Dynamics Simulations: | ||
ACS Appl. Nano Mater. **4**(3), 2903–2909 (2021).\\ | ACS Appl. Nano Mater. **4**(3), 2903–2909 (2021).\\ | ||
[[https:// | [[https:// | ||
+ | |||
+ | 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:// | ||
L. J. Stanek, R. C. Clay III, M. W. C. Dharma-wardana, | L. J. Stanek, R. C. Clay III, M. W. C. Dharma-wardana, | ||
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[[https:// | [[https:// | ||
+ | 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:// | ||
+ | |||
+ | |||
+ | === 2020 === | ||
+ | B. Balasubramanian, | ||
+ | **Synergistic computational and experimental discovery of novel magnetic materials**\\ | ||
+ | Mol. Sys. Des. Eng. **5**, 1098–1117 (2020).\\ | ||
+ | [[https:// | ||
+ | |||
+ | 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:// | ||
+ | |||
+ | H. B. Luo, H. L. Zhang, H. W. Sheng, J. P. Liu, I. Szlufarska\\ | ||
+ | **Amorphous shear bands in SmCo< | ||
+ | Mater. Sci. Eng. A **785**, 139340 (2020).\\ | ||
+ | [[https:// | ||
+ | |||
+ | 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:// | ||
+ | |||
+ | M. Sakurai, R. H. Wang, T. Liao, C. Zhang, H. J. Sun, Y. Sun, H. D. Wang, X. Zhao, S. Y. Wang, B. Balasubramanian, | ||
+ | **Discovering rare-earth-free magnetic materials through the development of a database**\\ | ||
+ | Phys. Rev. Mater. **4**(11), 114408 (2020).\\ | ||
+ | [[https:// | ||
+ | |||
+ | D. Smirnova, S. Starikov, G. Díaz Leines, Y. Y. Liang, N. Wang, M. N. Popov, I. A. Abrikosov, D. G. Sangiovanni, | ||
+ | **Atomistic description of self-diffusion in molybdenum: A comparative theoretical study of non-Arrhenius behavior**\\ | ||
+ | Phys. Rev. Mater. **4**, 013605 (2020).\\ | ||
+ | [[https:// | ||
+ | |||
+ | S. Starikov, I. Gordeev, Y. Lysogorskiy, | ||
+ | **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:// | ||
+ | |||
+ | 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:// | ||
+ | |||
+ | 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:// | ||
+ | |||
+ | R. H. Wang, Y. Sun, V. Gvozdetskyi, | ||
+ | **Theoretical search for possible Li-Ni-B crystal structures using an adaptive genetic algorithm**\\ | ||
+ | J. Appl. Phys. **127**(9), 094902 (2020).\\ | ||
+ | [[https:// | ||
+ | |||
+ | 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:// | ||
=== 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:// | ||
+ | |||
+ | 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:// | ||
+ | |||
+ | 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:// | ||
+ | |||
S. Longbottom and P. Brommer\\ | S. Longbottom and P. Brommer\\ | ||
**Uncertainty quantification for classical effective potentials: an extension to // | **Uncertainty quantification for classical effective potentials: an extension to // | ||
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[[https:// | [[https:// | ||
+ | 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:// | ||
- | === 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 |
- | Mater. Trans. **59**, 706–711 | + | [[https:// |
- | [[https://dx.doi.org/10.2320/matertrans.M2018013|Abstract]] | + | |
+ | Y. N. Wang, Y. L. Shi, C. Y. Zhao, Q. J. Zheng, and J. Zhao\\ | ||
+ | **Photogenerated carrier dynamics at the anatase/rutile TiO< | ||
+ | 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< | + | |
- | J. Nucl. Mater. **510**, 373–381 (2018)\\ | + | === 2018 === |
- | [[https:// | + | |
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:// | [[https:// | ||
- | 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 | + | **Synthesis |
- | 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:// |
- | 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 | + | **Revealing the Mechanism |
- | J. Appl. Phys. **124**, 073901 | + | J. Phys. Chem. C **122**, 8065–8075 |
- | [[https:// | + | [[http:// |
- | 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 | + | **Ternary Bismuthide SrPtBi< |
- | Comput. Mater. Sci. **152**, 51–59 (2018)\\ | + | J. Phys. Chem. C **122**, 5057–5063 (2018)\\ |
- | [[https:// | + | [[http:// |
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:// | [[https:// | ||
+ | |||
+ | 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:// | ||
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:// | [[http:// | ||
- | 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 | + | **Evaluation of the structure and properties |
- | Comput. Mater. Sci. **150**, 1–8 (2018)\\ | + | Comput. Mater. Sci. **152**, 51–59 (2018)\\ |
- | [[http:// | + | [[https:// |
- | 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 | + | **New interatomic potential for simulation |
- | J. Mater. Sci **53**, 11488–11499 (2018)\\ | + | Comput. Mater. Sci. **154**, 295–302 (2018)\\ |
- | [[https:// | + | [[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< | + | |
- | J. Phys. Chem. C **122**, 8065–8075 (2018)\\ | + | |
- | [[http:// | + | |
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:// | [[http:// | ||
- | |||
- | X. Gui, X. Zhao, Z. Sobczak, C.-Z. Wang, T. Klimczuk, K.-M. Ho, and W. Xie\\ | ||
- | **Ternary Bismuthide SrPtBi< | ||
- | J. Phys. Chem. C **122**, 5057–5063 (2018)\\ | ||
- | [[http:// | ||
S. V. Starikov, N. Yu. Lopanitsyna, | S. V. Starikov, N. Yu. Lopanitsyna, | ||
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[[http:// | [[http:// | ||
+ | S. Starikov and M. Korneva\\ | ||
+ | **Description of phase transitions through accumulation of point defects: UN, UO< | ||
+ | J. Nucl. Mater. **510**, 373–381 (2018)\\ | ||
+ | [[https:// | ||
+ | |||
+ | 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:// | ||
+ | |||
+ | 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:// | ||
=== 2017 === | === 2017 === |
publications.txt · Last modified: 2021/09/02 00:15 by pbro