Development of a Modified Embedded Atom Force Field for Zirconium Nitride Using Multi-Objective Evolutionary Optimization

Journal of Physical Chemistry C

Volumn 120, Issue 31, 2016, Pages 17475-17483

  Narayanan, Badri ^a   Sasikumar, Kiran ^a   Mei, Zhi Gang ^a   Kinaci, Alper ^a   Sen, Fatih G ^a   Davis, Michael J ^a   Gray, Stephen K ^a   Chan, Maria K Y ^a   Sankaranarayanan, Subramanian K R S ^a  

^a ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; BRITTLE FRACTURE; CUTTING TOOLS; DENSITY FUNCTIONAL THEORY; EVOLUTIONARY ALGORITHMS; FRACTURE; GENETIC ALGORITHMS; GLOBAL OPTIMIZATION; INTERFACIAL ENERGY; LATTICE THEORY; MOLECULAR DYNAMICS; NANOSTRUCTURES; NITRIDES; OPTIMIZATION; STRAIN RATE; THERMODYNAMICS;

ATOMIC-SCALE MECHANISMS; INTERATOMIC POTENTIAL MODELS; MODIFIED EMBEDDED ATOM METHODS; MOLECULAR DYNAMICS SIMULATIONS; MULTI-OBJECTIVE EVOLUTIONARY OPTIMIZATIONS; PROTECTION FROM CORROSIONS; TECHNOLOGICAL APPLICATIONS; ZIRCONIUM NITRIDE (ZRN);

MULTIOBJECTIVE OPTIMIZATION;

EID: 84982095476     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/acs.jpcc.6b05296     Document Type: Article

References (45)

1. Holleck, H. Material Selection For Hard Coatings J. Vac. Sci. Technol., A 1986, 4, 2661-2669 10.1116/1.573700
2. Sproul, W. D. New Routes in the Preparation of Mechanically Hard Films Science 1996, 273, 889-892 10.1126/science.273.5277.889
3. Krishnan, V.; Krishnan, A.; Remya, R.; Ravikumar, K. K.; Nair, S. A.; Shibli, S. M. A.; Varma, H. K.; Sukumaran, K.; Kumar, K. J. Development and Evaluation of Two PVD-Coated Beta-Titanium Orthodontic Archwires For Fluoride-Induced Corrosion Protection Acta Biomater. 2011, 7, 1913-1927 10.1016/j.actbio.2010.11.026
4. Shieu, F. S.; Cheng, L. H.; Sung, Y. C.; Huang, J. H.; Yu, G. P. Microstructure and Coating Properties of Ion-Plated TiN on Type 304 Stainless Steel Thin Solid Films 1998, 334, 125-132 10.1016/S0040-6090(98)01130-4
5. Jeongwon, P.; Duk-Jae, K.; Yoon-Kee, K.; Keun-Ho, L.; Ki-Hoon, L.; Saeyoung, A. Improvement of the Biocompatibility and Mechanical Properties of Surgical Tools with TiN Coating by PACVD Thin Solid Films 2003, 435, 102-7 10.1016/S0040-6090(03)00412-7
6. Adachi, J.; Kurosaki, K.; Uno, M.; Yamanaka, S. A Molecular Dynamics Study of Zirconium Nitride J. Alloys Compd. 2005, 396, 260-263 10.1016/j.jallcom.2004.12.007
7. Ida, Y. Interionic Repulsive Force and Compressibility of Ions Phys. Earth Planet. Inter. 1976, 13, 97-104 10.1016/0031-9201(76)90074-1
8. Baskes, M. I. Modified Embedded Atom Potentials for Cubic Materials and Impurities Phys. Rev. B: Condens. Matter Mater. Phys. 1992, 46, 2727-2742 10.1103/PhysRevB.46.2727
9. Byeong-Joo, L.; Baskes, M. I.; Kim, H.; Yang Koo, C. Second Nearest-Neighbor Modified Embedded Atom Method Potentials for BCC Transition Metals Phys. Rev. B: Condens. Matter Mater. Phys. 2001, 64, 184102/1-11 10.1103/PhysRevB.64.184102
10. Lee, B. J.; Shim, J. H.; Baskes, M. I. Semiempirical Atomic Potentials for the FCC Metals Cu, Ag, Au, Ni, Pd, Pt, Al, and Pb Based on First and Second Nearest-Neighbor Modified Embedded Atom Method Phys. Rev. B: Condens. Matter Mater. Phys. 2003, 68, 144112 10.1103/PhysRevB.68.144112
11. Zhou, X. W.; Wadley, H. N. G.; Filhol, J.-S.; Neurock, M. N. Modified charge transfer embedded atom method potential for metal-metal oxide systems Phys. Rev. B: Condens. Matter Mater. Phys. 2004, 69, 065402 10.1103/PhysRevB.69.035402
12. Young-Min, K.; Byeong-Joo, L. Modified embedded-atom method interatomic potentials for the Ti-C and Ti-N binary systems Acta Mater. 2008, 56, 3481-9 10.1016/j.actamat.2008.03.027
13. Lee, B.-J.; Jang, J.-W. A Modified Embedded-Atom Method Interatomic Potential for the Fe-H System Acta Mater. 2007, 55, 6779-6788 10.1016/j.actamat.2007.08.041
14. Byeong-Joo, L. A. Modified Embedded Atom Method Interatomic Potential for the Fe-C System Acta Mater. 2006, 54, 701-11 10.1016/j.actamat.2005.09.034
15. Byeong-Joo, L.; Tae-Ho, L.; Sung-Joon, K. A Modified Embedded Atom Method Interatomic Potential for the Fe-N System: A Comparative Study with the Fe-C System Acta Mater. 2006, 54, 4597-607 10.1016/j.actamat.2006.06.003
16. Narayanan, B.; Kinaci, A.; Sen, F. G.; Davis, M. J.; Gray, S. K.; Chan, M. K. Y.; Sankaranarayanan, S. K. Describing the Diverse Geometries of Gold From Nanoclusters to Bulk-a First-Principles Based Hybrid Bond Order Potential J. Phys. Chem. C 2016, 120, 13787-13800 10.1021/acs.jpcc.6b02934
17. 2 Nanoclusters via First Principles-Based Variable Charge Force Field J. Mater. Chem. A 2015, 3, 18970-18982 10.1039/C5TA04678E
18. Deb, K. Multi-Objective Optimization Using Evolutionary Algorithms; John Wiley and Sons: Chichester, U.K., 2001.
19. Nelder, J. A.; Mead, R. A Simplex Method for Function Minimization Computer Journal 1965, 7, 308-313 10.1093/comjnl/7.4.308
20. Press, W. H.; Teukolsky, S. A.; Vetterling, W. T.; Flannery, B. P. Numerical Recipes: The Art of Scientific Computing, 3 rd ed.; Cambridge University Press: New York, U.S.A., 2007.
21. Jaramillo-Botero, A.; Naserifar, S.; Goddard, W. A. General Multiobjective Force Field Optimization Framework, with Application to Reactive Force Fields for Silicon Carbide J. Chem. Theory Comput. 2014, 10, 1426-1439 10.1021/ct5001044
22. Young-Min, K.; Byeong-Joo, L.; Baskes, M. I. Modified embedded-atom method interatomic potentials for Ti and Zr Phys. Rev. B: Condens. Matter Mater. Phys. 2006, 74, 14101-1-12 10.1103/PhysRevB.74.014101
23. Rose, J. H.; Smith, J. R.; Guinea, F.; Ferrante, J. Universal Features of the Equation of State of Metals Phys. Rev. B: Condens. Matter Mater. Phys. 1984, 29, 2963-2969 10.1103/PhysRevB.29.2963
24. Kresse, G.; Furthmuller, J. Efficiency of Ab-initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set Comput. Mater. Sci. 1996, 6, 15-50 10.1016/0927-0256(96)00008-0
25. Kresse, G.; Furthmuller, J. Efficient Iterative Schemes for Ab-initio Total Energy Calculations Using a Plane-Wave Basis Set Phys. Rev. B: Condens. Matter Mater. Phys. 1996, 54, 11169-11186 10.1103/PhysRevB.54.11169
26. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868 10.1103/PhysRevLett.77.3865
27. Marlo, M.; Milman, V. Density-Functional Study of Bulk and Surface Properties of Titanium Nitride Using Different Exchange-Correlation Functionals Phys. Rev. B: Condens. Matter Mater. Phys. 2000, 62, 2899-2907 10.1103/PhysRevB.62.2899
28. Lejaeghere, K.; van Speybroek, V.; van Oost, G.; Cottenier, S. Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals Crit. Rev. Solid State Mater. Sci. 2014, 39, 1-24 10.1080/10408436.2013.772503
29. Sastry, K.; Goldberg, D. E.; Kendall, G. In Search Methodologies: Introductory Tutorials in Optimization and Decision Support Techniques; Burke, E. K.; Kendall, G., Eds.; Springer: Berlin, 2005; Chapter 4, pp 97-125.
30. Plimpton, S. Fast Parallel Algorithms for Short-Range Molecular Dynamics J. Comput. Phys. 1995, 117, 1-19 10.1006/jcph.1995.1039
31. Deb, K.; Pratap, S. M. T.; Agarwal, A. A Fast and Elitist Multiobjective Genetic Algorithm: NSGA-II Trans. Evol. Comp 2002, 6, 182-197 10.1109/4235.996017
32. Deb, K.; Agrawal, R. B. Simulated Binary Crossover for Continuous Search Space Complex Systems 1995, 9, 115-148
33. Bechikh, S.; Ben Said, L.; Ghédira, K. Searching for Knee Regions of the Pareto Front using Mobile Reference Points Soft Computing 2011, 15, 1807-1823 10.1007/s00500-011-0694-3
34. B, P. W., Ed. In Structure Reports; International Union of Crystallography: Oosthoek, Scheltema, and Holkema, Utrecht, 1913-1993.
35. Stampfl, C.; Mannstadt, W.; Asahi, R.; Freeman, A. J. Electronic Structure and Physical Properties of Early Transition Metal Mononitrides: Density-Functional Theory LDA, GGA, and Screened-Exchange LDA FLAPW Calculations Phys. Rev. B: Condens. Matter Mater. Phys. 2001, 63, 155106 10.1103/PhysRevB.63.155106
36. 4 Z. Anorg. Allg. Chem. 1996, 622, 367-372 10.1002/zaac.19966220227
37. 4 Z. Anorg. Allg. Chem. 1996, 622, 1729-1730 10.1002/zaac.19966221017
38. Chen, X. J.; Struzhkin, V. V.; Wu, Z. G.; Somayazulu, M.; Qian, J.; Kung, S.; Christensen, A. N.; Zhao, Y. S.; Cohen, R. E.; Mao, H. K. et al. Hard Superconducting Nitrides Proc. Natl. Acad. Sci. U. S. A. 2005, 102, 3198-3201 10.1073/pnas.0500174102
39. Christensen, A. N.; Dietrich, O. W.; Kress, W.; Teuchert, W. D. Phonon Anomalies In Transition-Metal Nitrides: ZrN Phys. Rev. B: Condens. Matter Mater. Phys. 1979, 19, 5699-5703 10.1103/PhysRevB.19.5699
40. Evans, D. J.; Holian, B. L. The Nose-Hoover Thermostat J. Chem. Phys. 1985, 83, 4069-4074 10.1063/1.449071
41. Pedone, A.; Malavasi, G.; Menziani, M. C.; Segre, U.; Cormack, A. N. Molecular Dynamics Studies of Stress-Strain Behavior of Silica Glass under a Tensile Load Chem. Mater. 2008, 20, 4356-4366 10.1021/cm800413v
42. Swiler, T. P.; Simmons, J. H.; Wright, A. C. Molecular Dynamics Study of Brittle Fracture in Silica Glass and Cristobalite J. Non-Cryst. Solids 1995, 182, 68-77 10.1016/0022-3093(94)00546-X
43. Fischer-Cripps, A.; Lawn, B. Indentation Stress-Strain Curves for Quasi-Ductile Ceramics Acta Mater. 1996, 44, 519-527 10.1016/1359-6454(95)00204-9
44. Kim, B.-N.; Hiraga, K.; Morita, K.; Sakka, Y. A High-Strain-Rate Superplastic Ceramic Nature 2001, 413, 288-291 10.1038/35095025
45. Ikeda, H.; Qi, Y.; Çagin, T.; Samwer, K.; Johnson, W. L.; Goddard, W. A. Strain Rate Induced Amorphization in Metallic Nanowires Phys. Rev. Lett. 1999, 82, 2900-2903 10.1103/PhysRevLett.82.2900