메뉴 건너뛰기




Volumn 4, Issue 4, 2010, Pages 716-781

New approaches to the computer simulation of amorphous alloys: A review

Author keywords

Amorphous alloys; Bulk metallic glasses; Computational simulations; Electronic structure; Vibrational densities of states

Indexed keywords

ALUMINUM ALLOYS; ALUMINUM NITRIDE; AMORPHOUS ALLOYS; AMORPHOUS SILICON; BINARY ALLOYS; COPPER ALLOYS; DISTRIBUTION FUNCTIONS; III-V SEMICONDUCTORS; METALLIC GLASS; OPTICAL PROPERTIES; SILICON ALLOYS; SILICON CARBIDE; SILICON NITRIDE; TOPOLOGY;

EID: 84889577263     PISSN: None     EISSN: 19961944     Source Type: Journal    
DOI: 10.3390/ma4040716     Document Type: Article
Times cited : (16)

References (122)
  • 1
    • 74149093746 scopus 로고    scopus 로고
    • A new approach to the ab initio generation of amorphous semiconducting structures
    • Wolf, J.C., Lange, L., Eds.; Nova Science Publishers Inc.: New York, NY, USA Chapter 3
    • Valladares, A.A. A new approach to the ab initio generation of amorphous semiconducting structures. Electronic and vibrational studies. Glass Materials Research Progress; Wolf, J.C., Lange, L., Eds.; Nova Science Publishers Inc.: New York, NY, USA, 2008; Chapter 3, pp. 61-123.
    • (2008) Electronic and vibrational studies. Glass Materials Research Progress; , pp. 61-123
    • Valladares, A.A.1
  • 2
    • 79960178547 scopus 로고    scopus 로고
    • A new approach to the computer modeling of amorphous nanoporous structures of semiconducting and metallic materials: A review
    • Romero, C.; Noyola, J.C.; Santiago, U.; Valladares, R.M.; Valladares, A.; Valladares, A.A. A new approach to the computer modeling of amorphous nanoporous structures of semiconducting and metallic materials: A review. Materials 2010, 3, 467-502.
    • (2010) Materials , vol.3 , pp. 467-502
    • Romero, C.1    Noyola, J.C.2    Santiago, U.3    Valladares, R.M.4    Valladares, A.5    Valladares, A.A.6
  • 3
    • 85172118563 scopus 로고    scopus 로고
    • Miller, M., Liaw, P., Eds.; Springer Science & Business Media, LLC: New York, NY, USA
    • Bulk Metallic Glasses-An Overview; Miller, M., Liaw, P., Eds.; Springer Science & Business Media, LLC: New York, NY, USA, 2008; pp. xi-xii.
    • (2008) Bulk Metallic Glasses-An Overview; , pp. 11-12
  • 4
    • 84889592228 scopus 로고    scopus 로고
    • Modeling: The Role of Atomistic Simulations
    • Miller, M., Liaw, P., Eds.; Springer Science & Business Media, LLC: New York, NY, USA Chapter 3
    • Aga, R.S.; Morris, J.R. Modeling: The Role of Atomistic Simulations. In Bulk Metallic Glasses. An Overview; Miller, M., Liaw, P., Eds.; Springer Science & Business Media, LLC: New York, NY, USA, 2008; Chapter 3, pp. 57-85.
    • (2008) Bulk Metallic Glasses. An Overview; , pp. 57-85
    • Aga, R.S.1    Morris, J.R.2
  • 5
    • 0141565284 scopus 로고    scopus 로고
    • Shoulder-peak formation in the process of quenching
    • Hui, L. Shoulder-peak formation in the process of quenching. Phys. Rev. B 2003, 68, 024210:1-024210:5.
    • (2003) Phys. Rev. B , vol.68 , pp. 0242101-0242105
    • Hui, L.1
  • 6
    • 4244088318 scopus 로고
    • Structural, dynamical, and electronic properties of amorphous silicon: An ab initio molecular-dynamics study
    • Car, R.; Parrinello, M. Structural, dynamical, and electronic properties of amorphous silicon: An ab initio molecular-dynamics study. Phys. Rev. Lett. 1988, 60, 204-207.
    • (1988) Phys. Rev. Lett. , vol.60 , pp. 204-207
    • Car, R.1    Parrinello, M.2
  • 7
    • 26344466158 scopus 로고
    • Bonding and disorder in liquid silicon
    • Stich, I.; Car, R.; Parrinello, M. Bonding and disorder in liquid silicon. Phys. Rev. Lett. 1989, 63, 2240-2243.
    • (1989) Phys. Rev. Lett. , vol.63 , pp. 2240-2243
    • Stich, I.1    Car, R.2    Parrinello, M.3
  • 8
    • 6144262020 scopus 로고
    • Structural, bonding, dynamical, and electronic properties of liquid silicon: An ab initio molecular-dynamics study
    • Stich, I.; Car, R.; Parrinello, M. Structural, bonding, dynamical, and electronic properties of liquid silicon: An ab initio molecular-dynamics study. Phys. Rev. B 1991, 44, 4262-4274.
    • (1991) Phys. Rev. B , vol.44 , pp. 4262-4274
    • Stich, I.1    Car, R.2    Parrinello, M.3
  • 9
    • 35949012853 scopus 로고
    • Amorphous silicon studied by ab initio molecular dynamics: Preparation, structure, and properties
    • Stich, I.; Car, R.; Parrinello, M. Amorphous silicon studied by ab initio molecular dynamics: Preparation, structure, and properties. Phys. Rev. B 1991, 44, 11092-11104.
    • (1991) Phys. Rev. B , vol.44 , pp. 11092-11104
    • Stich, I.1    Car, R.2    Parrinello, M.3
  • 11
    • 0001585614 scopus 로고
    • Defects, tight binding, and first-principles molecular-dynamics simulations on a-Si
    • Fedders, P.A.; Drabold, D.A.; Klemm, S. Defects, tight binding, and first-principles molecular-dynamics simulations on a-Si. Phys. Rev. B 1992, 45, 4048-4055.
    • (1992) Phys. Rev. B , vol.45 , pp. 4048-4055
    • Fedders, P.A.1    Drabold, D.A.2    Klemm, S.3
  • 12
    • 0001072970 scopus 로고
    • Atomic and electronic structure of amorphous Si from first-principles molecular-dynamics simulations
    • Lee, I.; Chang, K.J. Atomic and electronic structure of amorphous Si from first-principles molecular-dynamics simulations. Phys. Rev. B 1994, 50, 18083-18089.
    • (1994) Phys. Rev. B , vol.50 , pp. 18083-18089
    • Lee, I.1    Chang, K.J.2
  • 13
    • 0000571144 scopus 로고
    • Structure of hydrogenated amorphous silicon from ab initio molecular dynamics
    • Buda, F.; Chiarotti, G.L.; Car, R.; Parrinello, M. Structure of hydrogenated amorphous silicon from ab initio molecular dynamics. Phys. Rev. B 1991, 44, 5908-5911.
    • (1991) Phys. Rev. B , vol.44 , pp. 5908-5911
    • Buda, F.1    Chiarotti, G.L.2    Car, R.3    Parrinello, M.4
  • 14
    • 0001201869 scopus 로고
    • Hydrogen and defects in first-principles molecular-dynamics-modeled a-Si:H
    • Fedders, P.A.; Drabold, D.A. Hydrogen and defects in first-principles molecular-dynamics-modeled a-Si:H. Phys. Rev. B 1993, 47, 13277-13282.
    • (1993) Phys. Rev. B , vol.47 , pp. 13277-13282
    • Fedders, P.A.1    Drabold, D.A.2
  • 15
    • 0009371206 scopus 로고    scopus 로고
    • Structure of a-Si:H from Harris-functional molecular dynamics
    • Tuttle, B.; Adams, J.B. Structure of a-Si:H from Harris-functional molecular dynamics. Phys. Rev. B 1996, 53, 16265-16271.
    • (1996) Phys. Rev. B , vol.53 , pp. 16265-16271
    • Tuttle, B.1    Adams, J.B.2
  • 16
    • 3843148821 scopus 로고    scopus 로고
    • Ab initio simulations of amorphous carbon nitrides
    • Merchant, A.R.; McKenzie, D.R.; McCulloch, D.G. Ab initio simulations of amorphous carbon nitrides. Phys. Rev. B 2001, 65, 24208:1-24208:9.
    • (2001) Phys. Rev. B , vol.65 , pp. 242081-242089
    • Merchant, A.R.1    McKenzie, D.R.2    McCulloch, D.G.3
  • 19
    • 0001011987 scopus 로고
    • Microscopic structure of amorphous covalent alloys probed by ab initio molecular dynamics: SiC
    • Finocchi, F.; Galli, G.; Parrinello, M.; Bertoni, C.M. Microscopic structure of amorphous covalent alloys probed by ab initio molecular dynamics: SiC. Phys. Rev. Lett. 1992, 68, 3044-3047.
    • (1992) Phys. Rev. Lett. , vol.68 , pp. 3044-3047
    • Finocchi, F.1    Galli, G.2    Parrinello, M.3    Bertoni, C.M.4
  • 20
    • 0027575927 scopus 로고
    • Chemical order in amorphous covalent alloys: A theoretical study of a-SiC
    • Finocchi, F.; Galli, G.; Parrinello, M.; Bertoni, C.M. Chemical order in amorphous covalent alloys: A theoretical study of a-SiC. Physica B 1993, 185, 379-383.
    • (1993) Physica B , vol.185 , pp. 379-383
    • Finocchi, F.1    Galli, G.2    Parrinello, M.3    Bertoni, C.M.4
  • 21
    • 0001401286 scopus 로고
    • Ab initio study of the hydrogenation effects in amorphous silicon carbide
    • Finocchi, F.; Galli, G. Ab initio study of the hydrogenation effects in amorphous silicon carbide. Phys. Rev. B 1994, 50, 7393-7397.
    • (1994) Phys. Rev. B , vol.50 , pp. 7393-7397
    • Finocchi, F.1    Galli, G.2
  • 23
    • 47349106488 scopus 로고    scopus 로고
    • Structural properties of amorphous GeSe2
    • Massobrio, C.; Pasquarello, A. Structural properties of amorphous GeSe2. J. Phys. Condens. Mat. 2007, 19, 415111:1-415111:9.
    • (2007) J. Phys. Condens. Mat. , vol.19 , pp. 4151111-4151119
    • Massobrio, C.1    Pasquarello, A.2
  • 24
    • 0001563650 scopus 로고
    • Ab initio multicenter tight-binding model for molecular-dynamics simulations and other applications in covalent systems
    • Sankey, O.F.; Niklewsky, D.J. Ab initio multicenter tight-binding model for molecular-dynamics simulations and other applications in covalent systems. Phys. Rev. B 1989, 40, 3979-3995.
    • (1989) Phys. Rev. B , vol.40 , pp. 3979-3995
    • Sankey, O.F.1    Niklewsky, D.J.2
  • 25
    • 0000483527 scopus 로고
    • Neutron-scattering and ab initio molecular-dynamics study of vibrations in glassy GeSe2
    • Cappelletti, R.L.; Cobb, M.; Drabold, D.A.; Kamitakahara, W.A. Neutron-scattering and ab initio molecular-dynamics study of vibrations in glassy GeSe2. Phys. Rev. B 1995, 52, 9133-9136.
    • (1995) Phys. Rev. B , vol.52 , pp. 9133-9136
    • Cappelletti, R.L.1    Cobb, M.2    Drabold, D.A.3    Kamitakahara, W.A.4
  • 28
    • 42749101739 scopus 로고    scopus 로고
    • Kohn-Sham ab initio molecular dynamics study of liquid Al near melting
    • Alemany, M.M.G.; Gallego, L.J.; González, D.J. Kohn-Sham ab initio molecular dynamics study of liquid Al near melting. Phys. Rev. B 2004, 70, 134206:1-134206:6.
    • (2004) Phys. Rev. B , vol.70 , pp. 1342061-1342066
    • Alemany, M.M.G.1    Gallego, L.J.2    González, D.J.3
  • 31
    • 52349096145 scopus 로고    scopus 로고
    • Glass forming ability and short-range order in a binary bulk metallic glass by ab initio molecular dynamics
    • Jakse, N.; Pasturel, A. Glass forming ability and short-range order in a binary bulk metallic glass by ab initio molecular dynamics. App. Phys. Lett. 2008, 93, 113104:1-113104:3.
    • (2008) App. Phys. Lett. , vol.93 , pp. 1131041-1131043
    • Jakse, N.1    Pasturel, A.2
  • 32
    • 58149156277 scopus 로고    scopus 로고
    • 1-x alloys by ab initio molecular dynamics
    • 1-x alloys by ab initio molecular dynamics. Phys. Rev. B 2008, 78, 214204:1-214204:9.
    • (2008) Phys. Rev. B , vol.78 , pp. 2142041-2142049
    • Jakse, N.1    Pasturel, A.2
  • 33
    • 70350102348 scopus 로고    scopus 로고
    • 40 metallic liquid and glass: Molecular dynamics simulations
    • 40 metallic liquid and glass: Molecular dynamics simulations. J. Appl. Phys. 2009, 106, 073520:1-073520:8.
    • (2009) J. Appl. Phys. , vol.106 , pp. 0735201-0735208
    • Sun, Y.L.1    Shen, J.2    Valladares, A.A.3
  • 36
    • 10644250257 scopus 로고
    • Inhomogeneous electron gas
    • Hohenberg, P.; Kohn, W. Inhomogeneous electron gas. Phys. Rev. 1964, 136, B864-B871.
    • (1964) Phys. Rev. , vol.136
    • Hohenberg, P.1    Kohn, W.2
  • 37
    • 0042113153 scopus 로고
    • Self-consistent equations including exchange and correlation effects
    • Kohn, W.; Sham, L.J. Self-consistent equations including exchange and correlation effects. Phys. Rev. 1965, 140, A1133-A1138.
    • (1965) Phys. Rev. , vol.140
    • Kohn, W.1    Sham, L.J.2
  • 38
    • 0000780089 scopus 로고
    • Simplified method for calculating the energy of weakly interacting fragments
    • Harris, J. Simplified method for calculating the energy of weakly interacting fragments. Phys. Rev. B 1985, 31, 1770-1779.
    • (1985) Phys. Rev. B , vol.31 , pp. 1770-1779
    • Harris, J.1
  • 39
    • 0000216001 scopus 로고
    • Accurate spin-dependent electron liquid correlation energies for local spin density calculations: A critical analysis
    • Vosko, S.H.; Wilk, L.; Nusair, M. Accurate spin-dependent electron liquid correlation energies for local spin density calculations: A critical analysis. Can. J. Phys. 1980, 58, 1200-1211.
    • (1980) Can. J. Phys. , vol.58 , pp. 1200-1211
    • Vosko, S.H.1    Wilk, L.2    Nusair, M.3
  • 40
    • 34447260582 scopus 로고
    • An all-electron numerical method for solving the local density functional for polyatomic molecules
    • Delley, B. An all-electron numerical method for solving the local density functional for polyatomic molecules. J. Chem. Phys. 1990, 92, 508-517.
    • (1990) J. Chem. Phys. , vol.92 , pp. 508-517
    • Delley, B.1
  • 41
    • 0001765695 scopus 로고
    • Analytic energy derivatives in the numerical local-density-functional approach
    • Delley, B. Analytic energy derivatives in the numerical local-density-functional approach. J. Chem. Phys. 1991, 94, 7245-7250.
    • (1991) J. Chem. Phys. , vol.94 , pp. 7245-7250
    • Delley, B.1
  • 42
    • 0347525588 scopus 로고
    • A localized-basis scheme for molecular dynamics
    • Lin, Z.J.; Harris, J. A localized-basis scheme for molecular dynamics. J. Phys. Condens. Mat. 1993, 5, 1055-1080.
    • (1993) J. Phys. Condens. Mat. , vol.5 , pp. 1055-1080
    • Lin, Z.J.1    Harris, J.2
  • 45
    • 0000166829 scopus 로고    scopus 로고
    • Ab initio local-orbital density-functional method for transition metals and semiconductors
    • Yang, S.H. Ab initio local-orbital density-functional method for transition metals and semiconductors. Phys. Rev. B 1998, 58, 1832-1838.
    • (1998) Phys. Rev. B , vol.58 , pp. 1832-1838
    • Yang, S.H.1
  • 46
    • 85172096666 scopus 로고    scopus 로고
    • Cerius2-3.5; Molecular Simulations, Inc.: San Diego, CA, USA
    • Quantum Chemistry, DMOL3 User Guide, Cerius2-3.5; Molecular Simulations, Inc.: San Diego, CA, USA, 1996.
    • (1996) Quantum Chemistry, DMOL3 User Guide
  • 47
  • 48
    • 0000772287 scopus 로고    scopus 로고
    • Ab initio studies of the atomic and electronic structure of pure and hydrogenated a-Si
    • Valladares, A.A.; Alvarez, F.; Liu, Z.; Sticht, J.; Harris, J. Ab initio studies of the atomic and electronic structure of pure and hydrogenated a-Si. Eur. Phys. J. B 2001, 22, 443-453.
    • (2001) Eur. Phys. J. B , vol.22 , pp. 443-453
    • Valladares, A.A.1    Alvarez, F.2    Liu, Z.3    Sticht, J.4    Harris, J.5
  • 51
    • 0037087914 scopus 로고    scopus 로고
    • Radial distribution functions of ab initio generated amorphous covalent networks
    • Álvarez, F.; Díaz, C.C.; Valladares, A.A.; Valladares, R.M. Radial distribution functions of ab initio generated amorphous covalent networks. Phys. Rev. B 2002, 65, 113108:1-113108:4.
    • (2002) Phys. Rev. B , vol.65 , pp. 1131081-1131084
    • Álvarez, F.1    Díaz, C.C.2    Valladares, A.A.3    Valladares, R.M.4
  • 53
    • 0037947433 scopus 로고    scopus 로고
    • The atomic and electronic structure of amorphous silicon nitride
    • Álvarez, F.; Valladares, A.A. The atomic and electronic structure of amorphous silicon nitride. Rev. Mex. Fís. 2002, 48, 528-533.
    • (2002) Rev. Mex. Fís. , vol.48 , pp. 528-533
    • Álvarez, F.1    Valladares, A.A.2
  • 55
    • 18344411110 scopus 로고    scopus 로고
    • First-principles simulations of atomic networks and optical properties of amorphous SiNx alloys
    • Álvarez, F.; Valladares, A.A. First-principles simulations of atomic networks and optical properties of amorphous SiNx alloys. Phys. Rev. B 2003, 68, 205203:1-205203:10.
    • (2003) Phys. Rev. B , vol.68 , pp. 2052031-20520310
    • Álvarez, F.1    Valladares, A.A.2
  • 56
    • 17644442582 scopus 로고    scopus 로고
    • First-principles investigation of a-SiNx:H
    • Justo, J.F.; de Brito Mota, F.; Fazzio, A. First-principles investigation of a-SiNx:H. Phys. Rev. B 2002, 65, 073202:1-073202:4.
    • (2002) Phys. Rev. B , vol.65 , pp. 0732021-0732024
    • Justo, J.F.1    de Brito Mota, F.2    Fazzio, A.3
  • 57
    • 0000909890 scopus 로고
    • Amorphous SiNx:H dielectrics with low density of defects
    • Hasegawa, S.; Matuura, M.; Kurata, Y. Amorphous SiNx:H dielectrics with low density of defects. Appl. Phys. Lett. 1986, 49, 1272-1274.
    • (1986) Appl. Phys. Lett. , vol.49 , pp. 1272-1274
    • Hasegawa, S.1    Matuura, M.2    Kurata, Y.3
  • 60
    • 0033897744 scopus 로고    scopus 로고
    • Optimization of PECVD SiN:H films for silicon solar cells
    • Santana, G.; Morales-Acevedo, A. Optimization of PECVD SiN:H films for silicon solar cells. Sol. Energy Mater. Sol. Cells 2000, 60, 135-142.
    • (2000) Sol. Energy Mater. Sol. Cells , vol.60 , pp. 135-142
    • Santana, G.1    Morales-Acevedo, A.2
  • 61
    • 0018479734 scopus 로고
    • X-ray diffraction study of the amorphous structure of chemically vapor-deposited silicon nitride
    • Aiyama, T.; Fukunaga, T.; Niihara, K.; Hirai, T.; Suzuki, K. X-ray diffraction study of the amorphous structure of chemically vapor-deposited silicon nitride. J. Non-Cryst. Solids 1979, 33, 131-139.
    • (1979) J. Non-Cryst. Solids , vol.33 , pp. 131-139
    • Aiyama, T.1    Fukunaga, T.2    Niihara, K.3    Hirai, T.4    Suzuki, K.5
  • 64
    • 0000317789 scopus 로고    scopus 로고
    • Structural properties of amorphous silicon nitride
    • De Brito Mota, F.; Justo, J.F.; Fazzio, A. Structural properties of amorphous silicon nitride. Phys. Rev. B 1998, 58, 8323-8328.
    • (1998) Phys. Rev. B , vol.58 , pp. 8323-8328
    • De Brito Mota, F.1    Justo, J.F.2    Fazzio, A.3
  • 65
    • 3342887077 scopus 로고    scopus 로고
    • Structural and electronic properties of silicon nitride materials
    • De Brito Mota, F.; Justo, J.F.; Fazzio, A. Structural and electronic properties of silicon nitride materials. Int. J. Quantum Chem. 1998, 70, 973-980.
    • (1998) Int. J. Quantum Chem. , vol.70 , pp. 973-980
    • De Brito Mota, F.1    Justo, J.F.2    Fazzio, A.3
  • 66
    • 0038450121 scopus 로고    scopus 로고
    • Hydrogen role on the properties of amorphous silicon nitride
    • De Brito Mota, F.; Justo, J.F.; Fazzio, A. Hydrogen role on the properties of amorphous silicon nitride. J. Appl. Phys. 1999, 86, 1843-1847.
    • (1999) J. Appl. Phys. , vol.86 , pp. 1843-1847
    • De Brito Mota, F.1    Justo, J.F.2    Fazzio, A.3
  • 67
    • 0032591635 scopus 로고    scopus 로고
    • Hydrogenated amorphous silicon nitride: structural and electronic properties
    • Justo, J.F.; de Brito Mota, F.; Fazzio, A. Hydrogenated amorphous silicon nitride: structural and electronic properties. Mater. Res. Soc. Symp. Proc. 1999, 538, 555-560.
    • (1999) Mater. Res. Soc. Symp. Proc. , vol.538 , pp. 555-560
    • Justo, J.F.1    de Brito Mota, F.2    Fazzio, A.3
  • 68
    • 33244464004 scopus 로고    scopus 로고
    • Bonding in amorphous carbon-nitrogen alloys: A first principles study
    • Valladares, A.A.; Álvarez-Ramírez, F. Bonding in amorphous carbon-nitrogen alloys: A first principles study. Phys. Rev. B 2006, 73, 024206:1-024206:7.
    • (2006) Phys. Rev. B , vol.73 , pp. 0242061-0242067
    • Valladares, A.A.1    Álvarez-Ramírez, F.2
  • 69
    • 2742547582 scopus 로고    scopus 로고
    • Tetrahedral bonding in amorphous carbon
    • McKenzie, D.R. Tetrahedral bonding in amorphous carbon. Rep. Prog. Phys. 1996, 59, 1611-1664.
    • (1996) Rep. Prog. Phys. , vol.59 , pp. 1611-1664
    • McKenzie, D.R.1
  • 70
    • 0346974565 scopus 로고
    • Hard amorphous (diamond-like) carbons
    • Robertson, J. Hard amorphous (diamond-like) carbons. Prog. Solid State Chem. 1991, 21, 199-333.
    • (1991) Prog. Solid State Chem. , vol.21 , pp. 199-333
    • Robertson, J.1
  • 71
    • 0037165927 scopus 로고    scopus 로고
    • Diamond-like amorphous carbon
    • Robertson, J. Diamond-like amorphous carbon. Mater. Sci. Eng. R. 2002, 37, 129-281.
    • (2002) Mater. Sci. Eng. R. , vol.37 , pp. 129-281
    • Robertson, J.1
  • 72
    • 2342536975 scopus 로고    scopus 로고
    • Novel group 14 nitrides
    • Kroke, E.; Schwarz, M. Novel group 14 nitrides. Coord. Chem. Rev. 2004, 248, 493-532.
    • (2004) Coord. Chem. Rev. , vol.248 , pp. 493-532
    • Kroke, E.1    Schwarz, M.2
  • 75
    • 0032181367 scopus 로고    scopus 로고
    • Electronic transport properties of nitrogen doped amorphous carbon films deposited by the filtered cathodic vacuum arc technique
    • Shi, X.; Fu, H.; Shi, J.R.; Cheah, L.X.; Tay, B.K.; Hui, P. Electronic transport properties of nitrogen doped amorphous carbon films deposited by the filtered cathodic vacuum arc technique. J. Phys. Condens. Mat. 1998, 10, 9293-9302.
    • (1998) J. Phys. Condens. Mat. , vol.10 , pp. 9293-9302
    • Shi, X.1    Fu, H.2    Shi, J.R.3    Cheah, L.X.4    Tay, B.K.5    Hui, P.6
  • 76
    • 0032137785 scopus 로고    scopus 로고
    • Deposition of carbon films containing nitrogen by filtered pulsed cathodic arc discharge method
    • Stanishevsky, A.; Khriachtchev, L.; Akula, I. Deposition of carbon films containing nitrogen by filtered pulsed cathodic arc discharge method. Diamond Relat. Mater. 1998, 7, 1190-1195.
    • (1998) Diamond Relat. Mater. , vol.7 , pp. 1190-1195
    • Stanishevsky, A.1    Khriachtchev, L.2    Akula, I.3
  • 80
    • 0038170632 scopus 로고    scopus 로고
    • Two species model for deposition and erosion of carbon-nitrogen films
    • Aarao Reis, F.D.A.; Franceschini, D.F. Two species model for deposition and erosion of carbon-nitrogen films. Appl. Phys. Lett. 1999, 74, 209-211.
    • (1999) Appl. Phys. Lett. , vol.74 , pp. 209-211
    • Aarao Reis, F.D.A.1    Franceschini, D.F.2
  • 85
    • 85172104444 scopus 로고    scopus 로고
    • Estudio computacional de aleaciones amorfas basadas en silicio-carbono y silicio-germanio
    • Mejía-Mendoza, L.M. Estudio computacional de aleaciones amorfas basadas en silicio-carbono y silicio-germanio. Ph.D. Thesis, PCeIM, UNAM, Mexico, 2011.
    • (2011) Ph. D. Thesis, PCeIM, UNAM, Mexico
    • Mejía-Mendoza, L.M.1
  • 86
    • 56749169147 scopus 로고    scopus 로고
    • Simulating the structure of amorphous Si0.5C0. 5 using Lin-Harris molecular dynamics
    • Mejía Mendoza, L.M.; Valladares, R.M.; Valladares, A.A. Simulating the structure of amorphous Si0.5C0.5 using Lin-Harris molecular dynamics. Mol. Simulat. 2008, 34, 989-995.
    • (2008) Mol. Simulat. , vol.34 , pp. 989-995
    • Mejía Mendoza, L.M.1    Valladares, R.M.2    Valladares, A.A.3
  • 87
    • 85172166014 scopus 로고    scopus 로고
    • The goodfellow web site information about Nicalon (Si0.5C0.5) physical properties. Available online (accessed on 7 April 2011)
    • 0.5) physical properties. Available online: http://www.goodfellow.com/E/Silicon-Carbide'.html (accessed on 7 April 2011).
  • 88
    • 4243535075 scopus 로고
    • Chemical order in amorphous silicon carbide
    • Tersoff, J. Chemical order in amorphous silicon carbide. Phys. Rev. B 1994, 49, 16349-16352.
    • (1994) Phys. Rev. B , vol.49 , pp. 16349-16352
    • Tersoff, J.1
  • 90
    • 33746302491 scopus 로고    scopus 로고
    • Electron-beam radial distribution analysis of irradiation-induced amorphous SiC
    • Ishimaru, M. Electron-beam radial distribution analysis of irradiation-induced amorphous SiC. Nucl. Instr. Meth. B 2006, 250, 309-314.
    • (2006) Nucl. Instr. Meth. B , vol.250 , pp. 309-314
    • Ishimaru, M.1
  • 92
    • 74149088400 scopus 로고    scopus 로고
    • Structural properties of amorphous selenium: An ab initio molecular-dynamics simulation
    • Reyes-Retana, J.A.; Valladares, A.A. Structural properties of amorphous selenium: An ab initio molecular-dynamics simulation. Comput. Mater. Sci. 2010, 47, 934-939.
    • (2010) Comput. Mater. Sci. , vol.47 , pp. 934-939
    • Reyes-Retana, J.A.1    Valladares, A.A.2
  • 93
    • 34548580595 scopus 로고    scopus 로고
    • Structure of liquids and glasses in the Ge-Se binary system
    • Salmon, P.S. Structure of liquids and glasses in the Ge-Se binary system. J. Non-Cryst. Solids 2007, 353, 2959-2974.
    • (2007) J. Non-Cryst. Solids , vol.353 , pp. 2959-2974
    • Salmon, P.S.1
  • 96
    • 28844464437 scopus 로고    scopus 로고
    • Structural properties of amorphous aluminum and aluminum-nitrogen alloys Computer simulations
    • Valladares, A.A.; Valladares, A.; Valladares, R.M.; Calles, A. Structural properties of amorphous aluminum and aluminum-nitrogen alloys. Computer simulations. Mater. Res. Soc. Symp. Proc. 2005, 848, 463-477.
    • (2005) Mater. Res. Soc. Symp. Proc. , vol.848 , pp. 463-477
    • Valladares, A.A.1    Valladares, A.2    Valladares, R.M.3    Calles, A.4
  • 98
    • 77955555378 scopus 로고    scopus 로고
    • An ab initio molecular dynamics calculation of the density of the liquid metallic alloy Al-Si 12 at% as a function of temperature
    • Díaz-Celaya, J.A.; Valladares, A.A.; Valladares, R.M. An ab initio molecular dynamics calculation of the density of the liquid metallic alloy Al-Si 12 at% as a function of temperature. Intermetallics 2010, 18, 1818-1820.
    • (2010) Intermetallics , vol.18 , pp. 1818-1820
    • Díaz-Celaya, J.A.1    Valladares, A.A.2    Valladares, R.M.3
  • 99
    • 85172092608 scopus 로고    scopus 로고
    • Atomic Coordination Number in Eutectic Aluminum-Silicon as a function of temperature in the liquid phase: An ab initio study
    • In Proceedings of Liquid and Amorphous Metals XIV, Rome, Italy, 11-15 July 2010
    • Díaz-Celaya, J.A.; Valladares, A.A.; Valladares, R.M. Atomic Coordination Number in Eutectic Aluminum-Silicon as a function of temperature in the liquid phase: An ab initio study. In Proceedings of Liquid and Amorphous Metals XIV, Rome, Italy, 11-15 July 2010.
    • Díaz-Celaya, J.A.1    Valladares, A.A.2    Valladares, R.M.3
  • 101
    • 34548564079 scopus 로고    scopus 로고
    • Generating amorphous and liquid aluminum: A new approach
    • Valladares, A.A. Generating amorphous and liquid aluminum: A new approach. J. Non-Cryst. Solids 2007, 353, 3540-3544.
    • (2007) J. Non-Cryst. Solids , vol.353 , pp. 3540-3544
    • Valladares, A.A.1
  • 102
    • 4244079381 scopus 로고
    • Embedded-atom method-Derivation and application to impurities, surfaces, and other defects in metals
    • Daw, M.S.; Baskes, M.I. Embedded-atom method-Derivation and application to impurities, surfaces, and other defects in metals. Phys. Rev. B 1984, 29, 6443-6453.
    • (1984) Phys. Rev. B , vol.29 , pp. 6443-6453
    • Daw, M.S.1    Baskes, M.I.2
  • 103
    • 84898889606 scopus 로고
    • Long-range Finnis Sinclair potentials
    • Sutton, A.P.; Chen, J. Long-range Finnis Sinclair potentials. Philos. Mag. Lett. 1990, 61, 139-146.
    • (1990) Philos. Mag. Lett. , vol.61 , pp. 139-146
    • Sutton, A.P.1    Chen, J.2
  • 104
    • 0000831316 scopus 로고
    • Mudules élastiques des métaux de transition
    • Ducastelle, F. Mudules élastiques des métaux de transition. J. Phys. France 1970, 31, 1055-1062.
    • (1970) J. Phys. France , vol.31 , pp. 1055-1062
    • Ducastelle, F.1
  • 106
    • 2442688217 scopus 로고    scopus 로고
    • Faceted solidification morphologies in low-growth-rate Al-Si eutectics
    • Napolitano, R.E.; Meco, H.; Jung, C. Faceted solidification morphologies in low-growth-rate Al-Si eutectics. JOM 2004, 56, 16-21.
    • (2004) JOM , vol.56 , pp. 16-21
    • Napolitano, R.E.1    Meco, H.2    Jung, C.3
  • 107
    • 0035023698 scopus 로고    scopus 로고
    • Liquid structure Al-12 5%Si alloy modified by antimony
    • Bian, X.F.; Wang, W.M.; Qin, J.Y. Liquid structure Al-12.5%Si alloy modified by antimony. Mater. Charact. 2001, 46, 25-29.
    • (2001) Mater. Charact. , vol.46 , pp. 25-29
    • Bian, X.F.1    Wang, W.M.2    Qin, J.Y.3
  • 114
    • 33645898818 scopus 로고
    • Accurate and simple analytic representation of the electron-gas correlation energy
    • Perdew, J.P.; Wang, Y. Accurate and simple analytic representation of the electron-gas correlation energy. Phys. Rev. B 1992, 45, 13244-13249.
    • (1992) Phys. Rev. B , vol.45 , pp. 13244-13249
    • Perdew, J.P.1    Wang, Y.2
  • 117
    • 0003688579 scopus 로고
    • Abelès F., Ed.; North Holland: Amsterdam, The Netherlands
    • Tauc, J. Optical Properties of Solids; Abelès F., Ed.; North Holland: Amsterdam, The Netherlands, 1970; p. 277.
    • (1970) Optical Properties of Solids; , pp. 277
    • Tauc, J.1
  • 118
    • 33745449756 scopus 로고    scopus 로고
    • Studies of the phonon density of states in ab initio generated amorphous structures of pure silicon
    • Valladares, A.; Valladares, R.M.; Alvarez-Ramírez, F.; Valladares, A.A. Studies of the phonon density of states in ab initio generated amorphous structures of pure silicon. J. Non-Cryst. Solids 2006, 352, 1032-1036.
    • (2006) J. Non-Cryst. Solids , vol.352 , pp. 1032-1036
    • Valladares, A.1    Valladares, R.M.2    Alvarez-Ramírez, F.3    Valladares, A.A.4
  • 119
    • 27744577658 scopus 로고
    • Modeling solid-state chemistry-interatomic potentials for multicomponent systems
    • Tersoff, J. Modeling solid-state chemistry-interatomic potentials for multicomponent systems. Phys. Rev. B 1989, 39, 5566-5568.
    • (1989) Phys. Rev. B , vol.39 , pp. 5566-5568
    • Tersoff, J.1
  • 122
    • 85172129444 scopus 로고    scopus 로고
    • (OXON). Developed at the Materials Modeling Laboratory; Department of Materials, the University of Oxford: Oxford, UK, December
    • Oxford Order N Package (OXON). Developed at the Materials Modeling Laboratory; Department of Materials, the University of Oxford: Oxford, UK, December 2000.
    • (2000) Oxford Order N Package


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.