Zobrazeno 1 - 10
of 68
pro vyhledávání: '"T. H. K. Barron"'
Publikováno v:
International Journal of Thermophysics. 22:535-546
Quasiharmonic lattice dynamics is a simulation technique complementary to Monte Carlo and molecular dynamics. Quantum effects are readily taken into account, and high precision does not normally require long runs. Vibrational stability is a sensitive
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8c11b0975d7739d2df3b6c887d959ee9
https://doi.org/10.1023/a:1010783000570
https://doi.org/10.1023/a:1010783000570
Autor:
T. H. K. Barron, A. Padmaja
Publikováno v:
International Journal of Thermophysics. 22:1201-1213
Adiabatic thermoelastic heating can be used to monitor stress fluctuations in solids. Previous studies of the effects on the temperature fluctuations both of applied static stress and of the finite amplitude of the stress fluctuations have used appro
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ed0505074d0a10d0bcd92d9a6ad94c68
https://doi.org/10.1023/a:1010668326642
https://doi.org/10.1023/a:1010668326642
Publikováno v:
Journal of Physics: Condensed Matter. 12:549-558
Calculations of thermodynamic properties of crystals by means of quasi-harmonic lattice dynamics require numerical integrations over the Brillouin zone, using successively finer grids to achieve convergence to the required precision; but for complex
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c4d9b6bb5426cc10c7db0fc64a365c52
https://doi.org/10.1088/0953-8984/12/5/303
https://doi.org/10.1088/0953-8984/12/5/303
Publikováno v:
Radiation Effects and Defects in Solids. 151:197-202
Two novel methods recently proposed by us for the calculation of the thermodynamic properties of solid solutions are compared. Results are presented for the mixing of MnO/MgO and CaO/MgO. It is crucial to sample many different configurations and allo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cca40d481f7f4a0e78a0ae99fa95b4cf
https://doi.org/10.1080/10420159908245955
https://doi.org/10.1080/10420159908245955
Publikováno v:
Physical Review B. 60:2968-2971
Ab initio Hartree-Fock calculations for NaCl are used to derive the changes across the $B1\ensuremath{-}B2$ phase transition in both the bulk modulus $(\ensuremath{\Delta}{K}_{T})$ and the transverse infrared frequency $(\ensuremath{\Delta}{\ensurema
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ecf3562c5b69709f182f312b26d6dfca
https://doi.org/10.1103/physrevb.60.2968
https://doi.org/10.1103/physrevb.60.2968
Publikováno v:
Physical Review B. 58:8416-8427
Quasiharmonic lattice dynamics is used to examine the mechanisms underlying the anisotropic thermal expansion of orthorhombic polyethylene, with particular attention to low temperature behavior. Several sets of interatomic potentials all give good qu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::87d175ffcde8867249f653a641d00818
https://doi.org/10.1103/physrevb.58.8416
https://doi.org/10.1103/physrevb.58.8416
Publikováno v:
Computer Physics Communications. 109:135-143
This paper describes Shell, a program which uses lattice statics and quasiharmonic lattice dynamics to calculate analytically the free energy of a crystal, and its derivatives with respect to both internal and external strains, at a given temperature
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a7902c9484c3bf6ed9814465411718a0
https://doi.org/10.1016/s0010-4655(98)00018-6
https://doi.org/10.1016/s0010-4655(98)00018-6
Publikováno v:
Physical Review B. 56:14380-14390
A method is presented for the calculation of the gradient of the free energy with respect to all the internal and external degrees of freedom of a periodic crystal. This gradient can be used in conjunction with a static-energy Hessian for efficient g
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bf25371f3b577640d5c072426e579ffb
https://doi.org/10.1103/physrevb.56.14380
https://doi.org/10.1103/physrevb.56.14380
Publikováno v:
The Journal of Chemical Physics. 107:4337-4344
A combination of periodic Hartree–Fock theory, quasiharmonic lattice dynamics, and molecular dynamics is used to study the behavior of MgF2 at elevated temperatures and/or high pressures. Particular attention is paid to the pressure-induced transit
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2a6e19dffebbf86bcf3dde88b5c225b9
https://doi.org/10.1063/1.474774
https://doi.org/10.1063/1.474774
Publikováno v:
Faraday Discussions. 106:377-387
A more exact method than hitherto available, based on lattice statics and quasi-harmonic lattice dynamics, is presented for the direct minimisation of the free energies of periodic solids with very large unit cells. This is achieved via the calculati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3d0e3a66e643f767df28d5dcede24caf
https://doi.org/10.1039/a701687e
https://doi.org/10.1039/a701687e