

@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},
}


