منابع مشابه
Experimental constraints on the phase diagram of elemental zirconium
The phase diagram of zirconium metal has been studied using synchrotron X-ray diffraction and time-of-flight neutron scattering at temperatures and pressures up to 1273 K and 17 GPa. The equilibrium phase boundary of the a–u transition has a dT/dP slope of 473 K/GPa, and the extrapolated transition pressure at ambient temperature is located at 3.4 GPa. For the u–b transition, the phase boundary...
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A number of melting curves of various materials have recently been measured experimentally and calculated theoretically, but the agreement between different groups is not always good. We discuss here some of the problems which may arise in both experiments and theory. We also report the melting curves of Fe and Al calculated recently using quantum mechanics techniques, based on density function...
متن کاملHigh-pressure melting curve of hydrogen.
The melting curve of hydrogen was computed for pressures up to 200 GPa, using molecular dynamics. The inter- and intramolecular interactions were described by the reactive force field (ReaxFF) model. The model describes the pressure-volume equation of state solid hydrogen in good agreement with experiment up to pressures over 150 GPa, however the corresponding equation of state for liquid devia...
متن کاملMelting curve of tantalum from first principles
S. Taioli,1 C. Cazorla,2,3 M. J. Gillan,2,3 and D. Alfè1,2,3 1Department of Earth Sciences, University College London, Gower Street, London WC1E 6BT, United Kingdom 2Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, United Kingdom 3London Centre for Nanotechnology, University College London, Gower Street, London WC1E 6BT, United Kingdom Received 2 Fe...
متن کاملThe Melting Curve and Premelting of MgO
The melting curve for MgO was obtained using molecular dynamics and a non-empirical, many-body potential. We also studied premelting effects by computing the dynamical structure factor in the crystal on approach to melting. The melting curve simulations were performed with periodic boundary conditions with cells up to 512 atoms using the ab-initio Variational Induced Breathing (VIB) model. The ...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2019
ISSN: 2469-9950,2469-9969
DOI: 10.1103/physrevb.100.054102