Zobrazeno 1 - 10
of 40
pro vyhledávání: '"GD Barrera"'
Autor:
John A. Purton, Neil L. Allan, M.Yu. Lavrentiev, Ilian T. Todorov, Colin L. Freeman, GD Barrera
Publikováno v:
Computational Materials Science. 36:42-48
We discuss how two techniques, based on (1) lattice statics/lattice dynamics simulations and (2) Monte Carlo methods may be used to calculate the thermodynamic properties of solid solutions and highly disordered systems. The lattice statics/lattice d
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::818eceee95f3351f468722f90f4b3f48
https://doi.org/10.1016/j.commatsci.2004.12.083
https://doi.org/10.1016/j.commatsci.2004.12.083
Autor:
John A. Purton, GD Barrera, Neil L. Allan, C Cienfuegos, M. Yu. Lavrentiev, F M Marquez, B K Pongsai
Publikováno v:
Modelling and Simulation in Materials Science and Engineering. 11:115-126
We show how Monte Carlo simulations with the explicit interchange of atoms and the use of the semigrand-canonical ensemble, can be used to calculate phase diagrams for alloys. We illustrate our approach with the system Pd/Rh using the embedded atom m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::090d7130680538d57ca231ff4a3a5dce
https://doi.org/10.1088/0965-0393/11/2/301
https://doi.org/10.1088/0965-0393/11/2/301
Publikováno v:
Chemical Physics Letters. 350:543-550
Full dynamic free energy minimisation is used to study the stability of different polymorphs of MgCl 2 , with a new set of interionic potentials derived from ab initio calculations using density functional theory. The calculated difference in free en
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::87fd54d05c978c27116849d7c962de7f
https://doi.org/10.1016/s0009-2614(01)01332-x
https://doi.org/10.1016/s0009-2614(01)01332-x
Publikováno v:
The Journal of Physical Chemistry B. 105:3594-3599
We show how Monte Carlo simulations with the explicit interchange of cations, the semigrand-canonical ensemble and configurational bias techniques, can be used to calculate phase diagrams for oxides, including both solid and liquid phases. We illustr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1cb48829002823186485da664c983a50
https://doi.org/10.1021/jp004124+
https://doi.org/10.1021/jp004124+
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
Publikováno v:
Journal of Materials Chemistry. 11:63-68
A range of methods, based on Monte Carlo and lattice dynamics simulations, are presented for the calculation of the thermodynamic properties of solid solutions and phase diagrams. These include Monte Carlo simulations with the explicit interchange of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fb760c774773e34741319e1c8e6c8d60
https://doi.org/10.1039/b002951n
https://doi.org/10.1039/b002951n
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 506:45-53
We discuss two novel methods, configurational lattice dynamics and hybrid Monte Carlo, recently proposed by us for the calculation of the thermodynamic properties of solid solutions. Results are presented for the mixing of MnO/MgO, CaO/MgO, RbCl/KCl,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::38f417aba3239acc9fd65ba1c64f8280
https://doi.org/10.1016/s0166-1280(00)00401-2
https://doi.org/10.1016/s0166-1280(00)00401-2
Publikováno v:
Physical Chemistry Chemical Physics. 2:1099-1111
We show how quasiharmonic lattice dynamics, Monte Carlo, molecular dynamics and ab initio techniques are increasingly able to provide valuable information concerning the behaviour of perfect and disordered polar solids over a broad range of temperatu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fa89411832dabd0d2f2acff0e75e4730
https://doi.org/10.1039/a908622f
https://doi.org/10.1039/a908622f
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. 59:6742-6751
The work of Taylor et al. [Phys. Rev. B 56, 14 380 (1997)], which calculates the free energy of three-dimensional periodic crystals and its analytic derivatives with respect to all the external and internal degrees of freedom using lattice statics an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::304b3c8b6035ed561bd03f3dac187b31
https://doi.org/10.1103/physrevb.59.6742
https://doi.org/10.1103/physrevb.59.6742