Ab-initio total energy calculation of α-and β-silicon nitride and the derivation of effective pair potentials with application to lattice dynamics

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Max-Planck Inst fuer Metallforschung, Stuttgart, Germany ^{[1
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J Am Ceram Soc | / 12卷 / 3189-3196期

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共 36 条

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SOLID STATE SCIENCES, 2004, 6 (01) : 9 - 14
[22] APPLICATION OF A MOLECULAR DYNAMICS SIMULATION AND AN AB-INITIO CALCULATION IN COMPOSITE MATERIAL R&D: A LITERATURE ANALYSIS
Yao, Li
Feng, Qi
MATERIALI IN TEHNOLOGIJE, 2019, 53 (03): : 367 - 375
[23] AN APPLICATION OF CLASSICAL MOLECULAR-DYNAMICS SIMULATION AND AB-INITIO DENSITY-FUNCTIONAL CALCULATION IN SURFACE PHYSICS
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MOLECULAR SIMULATION, 1994, 12 (3-6) : 271 - 289
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WILLIAMS, GR
MOLECULAR PHYSICS, 1973, 25 (03) : 673 - 694
[25] LATTICE INVERSION METHOD AND AB-INITIO PAIR POTENTIALS IN CU-AG, CU-AU AND AG-AU INTERMETALLIC COMPOUNDS
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CHINESE PHYSICS LETTERS, 1995, 12 (01): : 12 - 15
[26] AB-INITIO TOTAL-ENERGY CALCULATIONS FOR EXTREMELY LARGE SYSTEMS - APPLICATION TO THE TAKAYANAGI RECONSTRUCTION OF SI(111) - COMMENT
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PHYSICAL REVIEW LETTERS, 1993, 71 (21) : 3612 - 3612
[27] AB-INITIO TOTAL-ENERGY CALCULATIONS FOR EXTREMELY LARGE SYSTEMS - APPLICATION TO THE TAKAYANAGI RECONSTRUCTION OF SI(111) - REPLY
STICH, I
PAYNE, MC
KINGSMITH, RD
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CLARKE, LJ
BROMMER, KD
JOANNOPOULOS, JD
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PHYSICAL REVIEW LETTERS, 1993, 71 (21) : 3613 - 3613
[28] Efficient "On-the-Fly" Calculation of Raman Spectra from Ab-Initio Molecular Dynamics: Application to Hydrophobic/Hydrophilic Solutes in Bulk Water
Partovi-Azar, Pouya
Kuehne, Thomas D.
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2015, 36 (29) : 2188 - 2192
[29] CALCULATION OF LATTICE-DYNAMICS AND EQUILIBRIUM STRUCTURE OF WATER DIMERS AND HEXAGONAL ICE USING AB-INITIO CORRELATED HARTREE-FOCK POTENTIAL SURFACES
HULER, E
ZUNGER, A
BULLETIN OF THE AMERICAN PHYSICAL SOCIETY, 1976, 21 (03): : 411 - 412
[30] Calculation of free-energy curves for the study of hydrolysis reactions in aqueous solution from ab initio potentials and molecular dynamics simulation
Arroyo, S. Tolosa
Garcia, A. Hidalgo
Martin, J. A. Sanson
CHEMICAL PHYSICS, 2008, 353 (1-3) : 73 - 78

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