journal article·2001-12Open access

First-principles simulation of vitreous systems

Alfredo Pasquarello

Abstract

Recent developments in the field of first-principles simulation applied to vitreous systems are reviewed. Starting from first-principles molecular dynamics as a basic tool for the generation of structural models, this paper describes how, in recent years, the scope of first-principles methods has extended to the interpretation of vibrational spectra of glasses.
Source: openaire · Quality: candidate unverified · Source record ↗

Research context

OpenAlex topics: Glass properties and applications · Material Dynamics and Properties · Phase-change materials and chalcogenides

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

References (47)

Show source-provided references
1. Unified approach for molecular dynamics and density-functional theory10.1103/PhysRevLett.55.2471 ↗
2. Ab initio molecular dynamics for d-electron systems: Liquid copper at 1500 K10.1103/PhysRevLett.69.1982 ↗
3. Car–Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials10.1103/PhysRevB.47.10142 ↗
4. Projector augmented-wave method10.1103/PhysRevB.50.17953 ↗
5. Iterative minimization techniques for ab initio total-energy calculations—molecular dynamics and conjugate gradients10.1103/RevModPhys.64.1045 ↗
6. First-principles molecular dynamics
7. Structural and electronic properties of liquid and amorphous SiO2: An ab-initio molecular dynamics study10.1103/PhysRevLett.74.4682 ↗
8. Model of vitreous SiO2 generated by an ab initio molecular-dynamics quench from the melt10.1103/PhysRevB.52.12690 ↗
9. Interface structure between silicon and its oxide by first-principles molecular dynamics10.1038/23908 ↗
10. First solvation shell of the Cu(II) aqua ion: evidence for fivefold coordination10.1126/science.291.5505.856 ↗
11. Microscopic structure of liquid GeSe2: The problem of concentration fluctuations over intermediate range distances10.1103/PhysRevLett.80.2342 ↗
12. Structure of liquid GexSe1−x at the stiffness threshold composition10.1103/PhysRevB.58.R14661 ↗
13. Intermediate range order and bonding character in disordered network-forming systems10.1021/ja9808447 ↗
14. Concentration fluctuations on intermediate range distances in liquid GeSe2: the critical role of ionicity10.1016/S0927-0256(00)00007-0 ↗
15. Breakdown of intermediate-range order in liquid GeSe2 at high temperatures10.1088/0953-8984/12/46/102 ↗
16. Structure of liquid GeSe: A first principle study10.1063/1.1289881 ↗
17. Origin of the first sharp diffraction peak in the structure factor of disordered network-forming systems: Layers or voids?10.1063/1.1365108 ↗
18. Short- and intermediate-range structure of liquid GeSe210.1103/PhysRevB.64.144205 ↗
19. Distance correlations and dynamics of liquid GeSe: An ab initio molecular dynamics study10.1103/PhysRevB.64.235209 ↗
20. The microscopic mechanism of the semiconductor-meal transition in liquid arsenic triselenide10.1088/0953-8984/11/15/004 ↗
21. Temperature dependence of the atomic structure of liquid As2Se3: ab initio molecular dynamics simulations10.1088/0953-8984/12/28/312 ↗
22. Structural properties of molten silicates from ab initio molecular-dynamics simulations: Comparison between CaO–Al2O3–SiO2 and SiO210.1103/PhysRevB.64.224205 ↗
23. First-principles simulation of phosphorus–selenium systems10.1016/0009-2614(96)00758-0 ↗
24. Structure of phosphorus–selenium glasses: results from ab initio molecular dynamics simulations10.1080/00268970009483339 ↗
25. Structural and electronic properties of the sodium tetrasilicate glass Na2Si4O9 from classical and ab initio molecular dynamics simulations10.1103/PhysRevB.64.214206 ↗
26. Intermediate-range order in permanently densified vitreous SiO2: A neutron-diffraction and molecular dynamics study10.1103/PhysRevB.43.1194 ↗
27. Structural correlations and phonon density of states in GeSe2: A molecular-dynamics study of molten and amorphous states10.1103/PhysRevB.39.6034 ↗
28. Structure of covalently bonded glass-forming melts: A full partial-structure-factor analysis of liquid GeSe210.1103/PhysRevLett.67.97 ↗
29. Generalized-gradient approximations to the density-functional theory: A comparative study for atoms and solids10.1103/PhysRevB.53.1180 ↗
30. Phonons and related crystal properties from density-functional perturbation theory10.1103/RevModPhys.73.515 ↗
31. Origin of the high-frequency doublet in the vibrational spectrum of vitreous SiO210.1126/science.275.5308.1925 ↗
32. Dynamical charge tensors and infrared spectrum of amorphous SiO210.1103/PhysRevLett.79.1766 ↗
33. Identification of Raman defect lines as signatures of ring structures in vitreous silica10.1103/PhysRevLett.80.5145 ↗
34. Dynamic structure factor of vitreous silica from first principles: Comparison to neutron-inelastic-scattering experiments10.1103/PhysRevB.57.14133 ↗
35. Vibrational amplitudes in vitreous silica10.1103/PhysRevB.61.3951 ↗
36. Correlated motions in glasses studied by coherent inelastic neutron scattering10.1103/PhysRevLett.54.441 ↗
37. Theory of polarization of crystalline solids10.1103/PhysRevB.47.1651 ↗
38. Manifestations of Berry’s phase in molecules and condensed matter10.1088/0953-8984/12/9/201 ↗
39. Quantitative analysis of the effect of disorder-induced mode coupling on infrared absorption in silica10.1103/PhysRevB.38.1255 ↗
40. Polarization effects, network dynamics, and the infrared spectrum of amorphous SiO210.1103/PhysRevLett.77.4023 ↗
41. Raman scattering intensities in α-quartz: A first-principles investigation10.1103/PhysRevB.63.094305 ↗
42. Umari P, Pasquarello A. Modeling of the Raman spectrum of vitreous silica: concentration of small ring structures, Physica B, in press.10.1016/S0921-4526(02)00576-8 ↗
43. Ab initio calculations of structures, and Raman and infrared spectra of vitreous B2O310.1103/PhysRevB.52.829 ↗
44. Raman-active modes of a-GeSe2 and a-GeS2: A first principles study10.1103/PhysRevB.60.R14985 ↗
45. Chain formation and the origin of structure in the Raman spectrum of a-SiSe210.1103/PhysRevB.65.012206 ↗
46. Ab initio theory of NMR chemical shifts in solids and liquids10.1103/PhysRevLett.77.5300 ↗
47. Si–O–Si bond-angle distribution in vitreous silica from first-principles 29Si NMR analysis10.1103/PhysRevB.62.R4786 ↗