Automating first-principles phase diagram calculations
نویسندگان
چکیده
منابع مشابه
Automating First-Principles Phase Diagram Calculations
Devising a computational tool that assesses the thermodynamic stability of materials is among the most important steps required to build a “virtual laboratory”, where materials could be designed from first-principles without relying on experimental input. Although the formalism that allows the calculation of solid state phase diagrams from first principles is well established, its practical imp...
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C. Cazorla,1,2,3 D. Alfè,2,3,4,5 and M. J. Gillan3,4,5 1Institut de Ciéncia de Materials de Barcelona (ICMAB-CSIC), Campus UAB, 08193 Bellaterra, Spain 2Department of Earth Sciences, University College London, London, WC1E 6BT, United Kingdom 3Thomas Young Centre at University College London, London WC1E 6BT, United Kingdom 4London Centre for Nanotechnology, University College London, London WC...
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ژورنال
عنوان ژورنال: Journal of Phase Equilibria
سال: 2002
ISSN: 1054-9714,1863-7345
DOI: 10.1361/105497102770331596