@article{Rogachev:UH:2008, author = {Рогачев, А С}, journal = {Успехи химии}, number = {1}, pages = {22--38}, title = {Волны экзотермических реакций в многослойных нанопленках}, volume = {77}, year = {2008}, language = {russian}, } @article{Duszczyk:JMS:1999, author = {Duszczyk, J. and Zhou, J. and Marvina, L. and Zhuang, L. Z.}, journal = {J. Mater. Sci.}, month = {Aug}, number = {16}, pages = {3937--3950}, title = {In-situ reactive synthesis of the Ni3Al intermetallic compound and subsequent diffusion bonding with different steels for surface coating}, volume = {34}, year = {1999}, } @article{Delogu:Nano:2007, author = {F Delogu}, journal = {Nanotechnology}, number = {6}, pages = {065708}, title = {Demixing phenomena in NiAl nanometre-sized particles}, volume = {18}, year = {2007}, } @article{Evteev:Int:2011, author = {Alexander V. Evteev and Elena V. Levchenko and Franziska A. Hagel and Irina V. Belova and Graeme E. Murch}, journal = {Intermetallics}, number = {7}, pages = {934--941}, title = {Molecular dynamics study of reaction pathways in an Al-coated Ni nanoparticle}, volume = {19}, year = {2011}, } @article{Evteev:PMM:2012, author = {Evteev, A. V. and Levchenko, E. V. and Belova, I. V. and Murch, G. E.}, journal = {Phys. Met. Metallogr.}, month = {Dec}, number = {13}, pages = {1202--1243}, title = {Molecular dynamics simulation of surface segregation, diffusion and reaction phenomena in equiatomic Ni-Al systems}, volume = {113}, year = {2012}, } @article{Sandoval:MSMSE:2014, author = {Luis Sandoval and Geoffrey H Campbell and Jaime Marian}, journal = {Modell. Simul. Mater. Sci. Eng.}, number = {2}, pages = {025022}, title = {Thermodynamic interpretation of reactive processes in Ni--Al nanolayers from atomistic simulations}, volume = {22}, year = {2014}, } @article{Cherukara:AM:2015, author = {Mathew J. Cherukara and Timothy P. Weihs and Alejandro Strachan}, journal = {Acta Mater.}, number = {Supplement C}, pages = {1--9}, title = {Molecular dynamics simulations of the reaction mechanism in Ni/Al reactive intermetallics}, volume = {96}, year = {2015}, issn = {1359--6454}, } @article{Cherukara:JPC:2016, author = {Cherukara, Mathew J. and Germann, Timothy C. and Kober, Edward M. and Strachan, Alejandro}, journal = {J. Phys. Chem. C}, number = {12}, pages = {6804--6813}, title = {Shock Loading of Granular Ni/Al Composites. Part 2: Shock-Induced Chemistry}, volume = {120}, year = {2016}, } @article{Jung:JIEC:2017, author = {Gwan Yeong Jung and Woo Cheol Jeon and Sukbin Lee and Sang-Hyun Jung and Soo Gyeong Cho and Sang Kyu Kwak}, journal = {J. Ind. Eng. Chem. (Amsterdam, Neth.)}, pages = {290--296}, title = {Reaction characteristics of Ni--Al nanolayers by molecular dynamics simulation}, volume = {57}, year = {2018}, } @article{Kresse:PRB:1993, author = {Kresse, G. and Hafner, J.}, journal = {Phys. Rev. B}, pages = {558}, title = {Ab initio molecular dynamics for liquid metals}, volume = {47}, year = {1993}, } @article{Wang:AM:2004, author = {Y. Wang and Z.-K. Liu and L.-Q. Chen}, journal = {Acta Mater.}, number = {9}, pages = {2665--2671}, title = {Thermodynamic properties of Al, Ni, NiAl, and Ni3Al from first-principles calculations}, volume = {52}, year = {2004}, } @article{Fu:CMS:2008, author = {Hongzhi Fu and Dehua Li and Feng Peng and Tao Gao and Xinlu Cheng}, journal = {Comput. Mater. Sci.}, number = {2}, pages = {774--778}, title = {Ab initio calculations of elastic constants and thermodynamic properties of NiAl under high pressures}, volume = {44}, year = {2008}, } @article{Asta:PRB:2001, author = {Asta, M. and Ozoli\ifmmode \mbox{\c{n}}\else \c{n}\fi{}\ifmmode \check{s}\else \v{s}\fi{}, V. and Hoyt, J. J. and van Schilfgaarde, M.}, journal = {Phys. Rev. B}, month = {Jun}, pages = {020201}, publisher = {American Physical Society}, title = {Ab initio}, volume = {64}, year = {2001}, } @article{Zhu:JNS:2007, author = {Jiang-Bo Zhu and Shun Wang and Ming-Hua Qiao and Wen-Ning Wang and Kang-Nian Fan}, journal = {J. Non-Cryst. Solids}, number = {27}, pages = {2638--2645}, title = {First-principle molecular dynamics study of the structural and electronic properties of liquid and amorphous Ni--Al alloys}, volume = {353}, year = {2007}, } @article{Karchevskaya:JPCS:2018, author = {E S Karchevskaya and D V Minakov and P R Levashov}, journal = {J. Phys.: Conf. Ser.}, number = {1}, pages = {012090}, title = {Quantum molecular dynamics simulation of structural and thermodynamic properties of NiAl}, volume = {946}, year = {2018}, abstract = {In this work, structural and thermodynamic properties of a solid and liquid Ni--Al compound are studied using an ab initio method of quantum molecular dynamics (QMD). Simulations were carried out in 700--3000 K temperature range at atmospheric pressure. Radial distribution functions are analyzed to determine the presence of Ni--Al chemical bonds. Diffusion coefficients for individual components are also calculated. Another goal of this work is the investigation of the reaction propagation in thermally-initiated Ni--Al foils. For this purpose, we performed QMD simulations of Ni--Al layers in the microcanonical ensemble. An exothermic reaction between the solid Ni--Al layers is observed in our simulations at temperature less than the melting temperatures of the components.}, } @article{Pun:PM:2009, author = {G.P. Purja Pun and Y. Mishin}, journal = {Philos. Mag.}, number = {34--36}, pages = {3245--3267}, publisher = {Taylor & Francis}, title = {Development of an interatomic potential for the Ni-Al system}, volume = {89}, year = {2009}, } @article{Perdew:PRL:1996, author = {J. P. Perdew and K. Burke and M. Ernzerhof}, journal = {Phys. Rev. Lett.}, pages = {3865}, title = {Generalized Gradient Approximation Made Simple}, volume = {77}, year = {1996}, } @article{Levashov:JPCM:2010, author = {P R Levashov and G V Sin'ko and N A Smirnov and D V Minakov and O P Shemyakin and K V Khishchenko}, journal = {J. Phys.: Condens. Matter}, number = {50}, pages = {505501}, title = {Pseudopotential and full-electron DFT calculations of thermodynamic properties of electrons in metals and semiempirical equations of state}, volume = {22}, year = {2010}, abstract = {In the present work, we compare the thermal contribution of electrons to thermodynamic functions of metals in different models at high densities and electron temperatures. One of the theoretical approaches, the full-potential linear-muffin-tin-orbital method, treats all electrons in the framework of density functional theory (DFT). The other approach, VASP, uses projector-augmented-wave pseudopotentials for the core electrons and considers the valent electrons also in the context of DFT. We analyze the limitations of the pseudopotential approach and compare the DFT results with a finite-temperature Thomas--Fermi model and two semiempirical equations of state.}, } @article{Sinko:HEDP:2013, author = {G.V. Sin'ko and N.A. Smirnov and A.A. Ovechkin and P.R. Levashov and K.V. Khishchenko}, journal = {High Energy Density Phys.}, number = {2}, pages = {309--314}, title = {Thermodynamic functions of the heated electron subsystem in the field of cold nuclei}, volume = {9}, year = {2013}, abstract = {The paper presents electronic heat capacities and thermal pressures calculated for aluminum and tungsten at densities ρ0 ≤ ρ ≤ 2ρ0 in the case when the temperature of electrons is finite (a few electron-volts) and nuclei are cold. Calculations were done with the all-electron full-potential linear muffin-tin orbital method (FP-LMTO) and compared with data obtained with the Liberman's average-atom model and the Vienna Ab-initio Simulation Package code (VASP) which uses pseudopotentials. It is shown that results obtained with different approaches qualitatively agree within the ranges of electron temperatures and densities under consideration, and quantitatively agree within 10% in most cases.}, doiurl = {https://doi.org/10.1016/j.hedp.2013.02.001}, issn = {1574-1818}, } @article{Nose:JCP:1984, author = {Shuichi Nos{\'e}}, journal = {J. Chem. Phys.}, number = {1}, pages = {511--519}, title = {A unified formulation of the constant temperature molecular dynamics methods}, volume = {81}, year = {1984}, doiurl = {10.1063/1.447334}, } @article{Miracle:AMM:1993, author = {Miracle, D B}, journal = {Acta Metall. Mater.}, number = {3}, pages = {649--684}, publisher = {Elsevier}, title = {Overview No. 104 The physical and mechanical properties of NiAl}, volume = {41}, year = {1993}, }