On the use of the symmetry-adapted Monte Carlo for an effective sampling of large configuration spaces. The test cases of calcite structured carbonates and melilites-Reference-Cited by-同舟云学术

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On the use of the symmetry-adapted Monte Carlo for an effective sampling of large configuration spaces. The test cases of calcite structured carbonates and melilites

Published:2017-01 Issue: Volume:126 Page:217-227
ISSN:0927-0256
Container-title:Computational Materials Science
language:en
Short-container-title:Computational Materials Science

Author:

Lacivita Valentina,D’Arco Philippe,Mustapha Sami,Faria Bernardes Daniel

Funder

French National Research Agency

Publisher

Elsevier BV

Subject

Computational Mathematics,General Physics and Astronomy,Mechanics of Materials,General Materials Science,General Chemistry,General Computer Science

Reference29 articles.

1. Simulation of mineral solid solutions at zero and high pressure using lattice statics, lattice dynamics and Monte Carlo methods;Todorov;J. Phys.: Condens. Matter,2004

2. Equation of state calculations by fast computing machines;Metropolis;J. Chem. Phys.,1953

3. Distribution of cations in FeSbO4: a computer modeling study;Grau-Crespo;Chem. Mater.,2004

4. Symmetry-adapted configurational modelling of fractional site occupancy in solids;Grau-Crespo;J. Phys.: Condens. Matter,2007

5. Combinatorial Enumeration of Groups, Graphs, and Chemical Compounds;Pólya,1987

Cited by 2 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Synchrotron high-resolution XRD and thermal expansion of synthetic Mg calcites;Physics and Chemistry of Minerals;2020-10-20

2. The CRYSTAL code, 1976–2020 and beyond, a long story;The Journal of Chemical Physics;2020-05-29

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