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Kong, X.F. Beyerlein, I.J. Liu, Z.R. Yao, B.N. Legut, D. Germann, T.C. and Zhang, R.F. 2019. Stronger and more failure-resistant with three-dimensional serrated bimetal interfaces. Acta Materialia, Vol. 166, Issue. , p. 231.
Huang, Rao Wen, Yuhua Voter, Arthur F. and Perez, Danny 2018. Direct observations of shape fluctuation in long-time atomistic simulations of metallic nanoclusters. Physical Review Materials, Vol. 2, Issue. 12,
Xu, Shuozhi Rigelesaiyin, Ji Xiong, Liming Chen, Youping and McDowell, David L. 2018. Generalized Models and Non-classical Approaches in Complex Materials 2. Vol. 90, Issue. , p. 237.
Cheng, Bingqing and Ceriotti, Michele 2018. Computing the absolute Gibbs free energy in atomistic simulations: Applications to defects in solids. Physical Review B, Vol. 97, Issue. 5,
Perez, Danny Huang, Rao and Voter, Arthur F. 2018. Long-time molecular dynamics simulations on massively parallel platforms: A comparison of parallel replica dynamics and parallel trajectory splicing. Journal of Materials Research, Vol. 33, Issue. 07, p. 813.
Gola, Adrien Gumbsch, Peter and Pastewka, Lars 2018. Atomic-scale simulation of structure and mechanical properties ofCu1−xAgx|Nimultilayer systems. Acta Materialia, Vol. 150, Issue. , p. 236.
Li, Nan-Lin Wu, Wen-Ping and Nie, Kai 2018. Molecular dynamics study on the evolution of interfacial dislocation network and mechanical properties of Ni-based single crystal superalloys. Physics Letters A, Vol. 382, Issue. 20, p. 1361.
Choi, Jimin Yoo, Sanghyuk Song, Soonho Park, Jung Su and Kang, Keonwook 2018. Molecular dynamics study of Hugoniot relation in shocked nickel single crystal. Journal of Mechanical Science and Technology, Vol. 32, Issue. 7, p. 3273.
Smith, Laura and Farkas, Diana 2018. Connecting interatomic potential characteristics with deformation response in FCC materials. Computational Materials Science, Vol. 147, Issue. , p. 18.
Yashiro, Kisaragi Nimura, Kouhei and Naito, Keishi 2018. Molecular Dynamics Study on Adhesion of Various Ni/Al Interface for Ni-Plated Aluminum Alloys. MATERIALS TRANSACTIONS, Vol. 59, Issue. 11, p. 1753.
Shih, Cheng-Yu Shugaev, Maxim V. Wu, Chengping and Zhigilei, Leonid V. 2017. Generation of Subsurface Voids, Incubation Effect, and Formation of Nanoparticles in Short Pulse Laser Interactions with Bulk Metal Targets in Liquid: Molecular Dynamics Study. The Journal of Physical Chemistry C, Vol. 121, Issue. 30, p. 16549.
Divi, Srikanth Agrahari, Gargi Kadulkar, Sanket Ranjan Kumar, Sanjeet and Chatterjee, Abhijit 2017. Improved prediction of heat of mixing and segregation in metallic alloys using tunable mixing rule for embedded atom method. Modelling and Simulation in Materials Science and Engineering, Vol. 25, Issue. 8, p. 085011.
Divinski, Sergiy 2017. Handbook of Solid State Diffusion, Volume 1. p. 449.
Hassani, A. Makan, A. Sbiaai, K. Tabyaoui, A. and Hasnaoui, A. 2017. Incidence energy effect and impact assessment during homoepitaxial growth of nickel on (001), (111) and (110) surfaces. Thin Solid Films, Vol. 640, Issue. , p. 123.
Wang, Jian Bian, Jianjun Niu, Xinrui and Wang, Gangfeng 2017. A universal method to calculate the surface energy density of spherical surfaces in crystals. Acta Mechanica Sinica, Vol. 33, Issue. 1, p. 77.
Deb Nath, Sankar Kumar Shibuta, Yasushi Ohno, Munekazu Takaki, Tomohiro and Mohri, Tetsuo 2017. A Molecular Dynamics Study of Partitionless Solidification and Melting of Al–Cu Alloys. ISIJ International, Vol. 57, Issue. 10, p. 1774.
Shih, Cheng-Yu Wu, Chengping Shugaev, Maxim V. and Zhigilei, Leonid V. 2017. Atomistic modeling of nanoparticle generation in short pulse laser ablation of thin metal films in water. Journal of Colloid and Interface Science, Vol. 489, Issue. , p. 3.
Reeve, Samuel Temple Belessiotis-Richards, Alexis and Strachan, Alejandro 2017. Harnessing mechanical instabilities at the nanoscale to achieve ultra-low stiffness metals. Nature Communications, Vol. 8, Issue. 1,
Sun, Yi and Zeng, Fanlin 2017. Applied Nanoindentation in Advanced Materials. p. 429.
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To obtain meaningful results from atomistic simulations of materials, the interatomic potentials must be capable of reproducing the thermodynamic properties of the system of interest. Pairwise potentials have known deficiencies that make them unsuitable for quantitative investigations of defective regions such as crack tips and free surfaces. Daw and Baskes [Phys. Rev. B 29, 6443 (1984)] have shown that including a local “volume” term for each atom gives the necessary many-body character without the severe computational dependence of explicit n-body potential terms. Using a similar approach, we have fit an interatomic potential to the Ni3Al alloy system. This potential can treat diatomic Ni2, diatomic Al2, fcc Ni, fcc Al and L12 Ni3Al on an equal footing. Details of the fitting procedure are presented, along with the calculation of some properties not included in the fit.
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