Publications - under construction

  • TiN decoration of single-wall carbon nanotubes and graphene by density functional theory computations
    M.A. Gialampouki, Ch.E. Lekka
    Journal of Physical Chemistry C 115 (2011) 15172-15181.
    DOI: 10.1021/jp202130g
  • Modifications of CuxZr12-xY Icosahedra upon (0 < x < 12, y = Be, Mg, Al, Si, P, Nb, Ag) substitutions by density functional theory computations
    G.B. Bokas, G.A. Evangelakis, Ch.E. Lekka
    Computational Materials Science 50 (2011) 2658-2662.
    DOI: 10.1016/j.commatsci.2011.04.014
  • Atomic cluster arrangements in Reverse Monte Carlo and Molecular Dynamics structural models of binary Cu-Zr Metallic Glasses
    G.A. Almyras, D.G. Papageorgiou, Ch.E. Lekka, N. Mattern, J. Eckert, G.A. Evangelakis
    Intermetallics 19 (2011) 657-661.
    DOI: 10.1016/j.intermet.2011.01.001
  • Electronic properties and bonding characteristics of AlN:Ag thin film nanocomposites
    Ch.E. Lekka, P. Patsalas, Ph. Komninou, G.A. Evangelakis
    Journal of Applied Physics 109 (2011) 054310.
    DOI: 10.1063/1.3554443
  • Electronic and crystal structure and bonding in Ti-based ternary solid solution nitrides and Ti-Cu-N nanocomposite films
    P. Patsalas, G. Abadias, G.M. Matenoglou, L.E. Koutsokeras, Ch.E. Lekka
    Surface and Coatings Technology 205 (2010) 1324-1330.
    DOI: 10.1016/j.surfcoat.2010.09.024
  • Cu-Zr and Cu-Zr-Al clusters: Bonding characteristics and mechanical properties
    Ch.E. Lekka
    Journal of Alloys and Compounds 504 (2010) S190-S193.
    DOI: 10.1016/j.jallcom.2010.02.067
  • On the microstructure of the Cu65Zr35 and Cu35Zr65 metallic glasses
    G.A. Almyras, Ch.E. Lekka, N. Mattern, G.A. Evangelakis
    Scripta Materialia 62 (2010) 33-36.
    DOI: 10.1016/j.scriptamat.2009.09.019
  • Metal-containing amorphous carbon (a-C:Ag) and AlN (AlN:Ag) metallo-dielectric nanocomposites
    G.M. Matenoglou, H. Zoubos, A. Lotsari, Ch.E. Lekka, Ph. Komninou, G.P. Dimitrakopulos, C. Kosmidis, G.A. Evangelakis, P. Patsalas
    Thin Solid Films 518 (2009) 1508-1511.
    DOI: 10.1016/j.tsf.2009.09.098
  • Structure, stability and bonding of ternary transition metal nitrides
    G.M. Matenoglou, L.E. Koutsokeras, Ch.E. Lekka, G. Abadias, C. Kosmidis, G.A. Evangelakis, P. Patsalas
    Surface and Coatings Technology 204 (2009) 911-914.
    DOI: 10.1016/j.surfcoat.2009.06.032
  • Bonding characteristics and strengthening of CuZr fundamental clusters upon small Al additions from density functional theory calculations
    Ch.E Lekka, G.A. Evangelakis
    Scripta Materialia 61 (2009) 974-977.
    DOI: 10.1016/j.scriptamat.2009.08.008
  • Static and dynamic tight-binding simulations of the binary NbMo and CuZr alloys
    Ch.E. Lekka, D.A. Papaconstantopoulos, M.J. Mehl, D. Finkenstadt, G. Evangelakis
    Journal of Alloys and Compounds 483 (2009) 627-631.
    DOI: 10.1016/j.jallcom.2008.07.219
  • Structural characteristics of CuxZr100 - x metallic glasses by Molecular Dynamics Simulations
    A.E. Lagogianni, G. Almyras, Ch.E. Lekka, D.G. Papageorgiou, G.A. Evangelakis
    Journal of Alloys and Compounds 483 (2009) 658-661.
    DOI: 10.1016/j.jallcom.2008.07.211
  • Atomistic aspects of the Cu46Zr54 metallic glass under compressive deformation by molecular dynamics simulations
    L. Tayebi, Ch.E. Lekka, G.A. Evangelakis
    Journal of Alloys and Compounds 483 (2009) 570-572.
    DOI: 10.1016/j.jallcom.2008.07.232
  • Deformation induced directional amorphization in Zr2Ni systems: A remedy for the mechanical failure of nano-crystalline alloys
    Ch.E. Lekka, D.G. Papageorgiou, G.A. Evangelakis
    Journal of Nanoscience and Nanotechnology 9 (2009) 4656-4662.
    DOI: 10.1166/jnn.2009.1201
  • Properties of bcc metals by tight-binding total energy simulations
    Ch.E. Lekka, N. Bernstein, D.A. Papaconstantopoulos, M.J. Mehl
    Materials Science and Engineering B 163 (2009) 8-16.
    DOI: 10.1016/j.mseb.2009.04.014
  • Structure and electronic properties of conducting, ternary Ti xTa1-xN films
    G.M. Matenoglou, Ch.E. Lekka, L.E. Koutsokeras, G. Karras, C. Kosmidis, G.A. Evangelakis, P. Patsalas
    Journal of Applied Physics 105 (2008) 103714.
    DOI: 10.1063/1.3131824
  • Structural, electronic, and optical properties of representative Cu-flavonoid complexes
    Ch.E. Lekka, J. Ren, S. Meng, E. Kaxiras
    Journal of Physical Chemistry B, 113 (2009) 6478-6483.
    DOI: 10.1021/jp807948z
  • Optical properties, structural parameters, and bonding of highly textured rocksalt tantalum nitride films
    G.M. Matenoglou, L.E. Koutsokeras, Ch.E. Lekka, G. Abadias, S. Camelio, G.A. Evangelakis, C. Kosmidis, P. Patsalas
    Journal of Applied Physics, 104 (2008) 124907.
    DOI: 10.1063/1.3043882
  • Poisson ratio under compressive and tensile strain; effect on the mechanical response of the Cu46Zr54 metallic glass
    L. Tayebi, Ch.E. Lekka, G.A. Evangelakis
    Physica Status Solidi A 205 (2008) 2603-2606.
    DOI: 10.1002/pssa.200780136
  • Conducting transition metal nitride thin films with tailored cell sizes: The case of δ- Tix Ta1-x N
    L.E. Koutsokeras, G. Abadias, Ch.E. Lekka, G.M. Matenoglou, D.F. Anagnostopoulos, G.A. Evangelakis, P. Patsalas
    Applied Physics Letters 93 (2008) 011904.
    DOI: 10.1063/1.2955838
  • Structural and vibrational properties of deposited Cu or Zr surface adlayers on Cu46Zr54 bulk metallic glass
    D.G. Papageorgiou, A. Ibenskas, C.E. Lekka, G.E. Evangelakis
    Reviews on Advanced Materials Science 18 (2008) 98-103.
  • Complexation of flavonoids with iron: Structure and optical signatures
    J. Ren, S. Meng, C.E. Lekka, E. Kaxiras
    Journal of Physical Chemistry B 112 (2008) 1845-1850.
    DOI: 10.1021/jp076881e
  • Molecular dynamic simulations of Zr2Ni(100) surface in presence of Ni or Zr adatoms
    Ch.E. Lekka, G.A. Evangelakis
    Surface Science 602 (2008) 590-596.
    DOI: 10.1016/j.susc.2007.11.013
  • Tensile deformation accommodation in microscopic metallic glasses via subnanocluster reconstructions
    Ch.E. Lekka, A. Ibenskas, A.R. Yavari, G.A. Evangelakis
    Applied Physics Letters, 91 (2007) 214103.
    DOI: 10.1063/1.2816912
  • Oxidation of the Nb(1 1 0) surface by ab initio calculations
    D.A. Kilimis, Ch.E. Lekka
    Materials Science and Engineering B 144 (2007) 27-31.
    DOI: 10.1016/j.mseb.2007.07.079
  • Structural and electronic properties of V, Nb and Ta nanoclusters by tight-binding molecular dynamics simulations
    Ch.E. Lekka, D.A. Papaconstantopoulos
    Surface Science 601 (2007) 3937-3942.
    DOI: 10.1016/j.susc.2007.04.079
  • Dynamical properties of the Ni3Al low index surfaces with and without Ni or Al adatoms from molecular dynamics simulations
    Ch.E. Lekka, G.A. Evangelakis
    Materials Chemistry and Physics, 103 (2007) 500-507.
    DOI: 10.1016/j.matchemphys.2007.02.082
  • Mechanical properties of nano-grained Zr2Ni systems by molecular dynamics simulations
    G.A. Evangelakis, D.G. Papageorgiou, Ch.E. Lekka, I.E. Lagaris
    Journal of Alloys and Compounds 434-435 (2007) 546-549.
    DOI: 10.1016/j.jallcom.2006.08.237
  • Structural, thermodynamic and mechanical properties of Zr-based binary nanowires (ZrCu and Zr2Ni) by molecular dynamics
    A. Ibenskas, Ch.E. Lekka, G.A. Evangelakis
    Physica E 37 (2007) 189-193.
    DOI: 10.1016/j.physe.2006.07.038
  • Electronic, structural and thermodynamic properties of icosahedral free and supported Al clusters on Al surfaces from tight binding and classical molecular dynamics simulations
    P. Mitev, D.G. Papageorgiou, Ch.E. Lekka, G.A. Evangelakis
    Surface Science 566-568 (2004) 937-943.
    DOI: 10.1016/j.susc.2004.06.031
  • Molecular Dynamics study of Cu and Au 2D adlayers on the Cu 3Au(1 1 0) surface
    D.G. Papageorgiou, Ch.E. Lekka, G.A. Evangelakis
    Applied Surface Science 219 (2003) 64-73.
    DOI: 10.1016/S0169-4332(03)00633-0
  • Electronic structure of the Cu3Au(1 1 1) surface
    Ch.E. Lekka, N. Bernstein, M.J. Mehl, D.A. Papaconstantopoulos
    Applied Surface Science 219 (2003) 158-166.
    DOI: 10.1016/S0169-4332(03)00592-0
  • Transport processes and structural properties of the Cu3Au and Ni3Al(1 1 1) surface by molecular dynamics simulations
    Ch.E. Lekka, D.G. Papageorgiou, G.A. Evangelakis
    Surface Science 541 (2003) 182-196.
    DOI: 10.1016/S0039-6028(03)00920-8
  • Tight-binding simulations of Nb surfaces and surface defects
    Ch.E. Lekka, M.J. Mehl, N. Bernstein, D.A. Papaconstantopoulos
    Physical Review B 68 (2003) 035422.
    DOI: 10.1103/PhysRevB.68.035422
  • Molecular dynamics study of the transport and structural properties of the Cu3Au and Ni3Al(1 1 0) surface
    Ch.E. Lekka, D.G. Papageorgiou, G.A. Evangelakis Surface Science 518 (2002) 111-125.
    DOI: 10.1016/S0039-6028(02)02116-7
  • Vacancy diffusion driven surface rearrangement in the Cu3Au(0 0 1) and Ni3Al(0 0 1) surfaces
    Ch.E. Lekka, G.A. Evangelakis
    Applied Surface Science 205 (2002) 280-288.
    DOI: 10.1016/S0169-4332(02)01118-2
  • Molecular dynamics study of the ordered Cu3Au: II. Vibrational and structural properties of Cu and Au adatoms on the low indexed surfaces
    Ch.E. Lekka, N.I. Papanicolaou, G.A. Evangelakis
    Surface Science 488 (2001) 269-276.
    DOI: 10.1016/S0039-6028(01)01164-5
  • Molecular dynamics study of the ordered Cu3Au: I. Vibrational and structural properties of the low indexed surfaces
    Ch.E. Lekka, N.I. Papanicolaou, G.A. Evangelakis
    Surface Science 479 (2001) 287-305.
    DOI: 10.1016/S0039-6028(01)00983-9
  • Transferability of Slater-Koster parameters
    Ch.E. Lekka, N.I. Papanicolaou, G.A. Evangelakis, D.A. Papaconstantopoulos
    Journal of Physics and Chemistry of Solids 62 (2001) 753-760.
    DOI: 10.1016/S0022-3697(00)00240-7
  • Diffusion processes of Au and Cu adatoms on the Cu3Au(0 0 1) surface
    Ch.E. Lekka, G.A. Evangelakis
    Surface Science 473 (2001) 39-49.
    DOI: 10.1016/S0039-6028(00)00947-X
  • Self-diffusion processes of copper adatom on Cu(110) surface by molecular dynamics simulations
    G.A. Evangelakis, D.G. Papageorgiou, G.C. Kallinteris, Ch.E. Lekka, N.I. Papanicolaou
    Vacuum 50 (1998) 165-169.
    DOI: 10.1016/S0042-207X(98)00039-6