Development and Application of an Ab Initio Methane-Water Potential for the Study of Phase Equilibria of Methane Hydrates

2002 ◽  
pp. 418-444
Author(s):  
Zhitao Cao ◽  
Brian J. Anderson ◽  
Jefferson W. Tester ◽  
Bernhardt L. Trout
Keyword(s):  
Phase Equilibria ◽  
Ab Initio ◽  
Water Potential ◽  
Methane Hydrates

scholarly journals Carbides and Nitrides of Zirconium and Hafnium

Materials ◽  
2019 ◽  
Vol 12 (17) ◽  
pp. 2728 ◽  
Author(s):  
Sergey V. Ushakov ◽  
Alexandra Navrotsky ◽  
Qi-Jun Hong ◽  
Axel van de Walle
Keyword(s):  
Experimental Data ◽  
Phase Equilibria ◽  
Ab Initio ◽  
Solid Solutions ◽  
Binary Systems ◽  
Experimental Studies ◽  
Published Data ◽  
Oxygen Solubility ◽  
Melting Temperatures ◽  
Ab Initio Computations

Among transition metal carbides and nitrides, zirconium, and hafnium compounds are the most stable and have the highest melting temperatures. Here we review published data on phases and phase equilibria in Hf-Zr-C-N-O system, from experiment and ab initio computations with focus on rocksalt Zr and Hf carbides and nitrides, their solid solutions and oxygen solubility limits. The systematic experimental studies on phase equilibria and thermodynamics were performed mainly 40–60 years ago, mostly for binary systems of Zr and Hf with C and N. Since then, synthesis of several oxynitrides was reported in the fluorite-derivative type of structures, of orthorhombic and cubic higher nitrides Zr3N4 and Hf3N4. An ever-increasing stream of data is provided by ab initio computations, and one of the testable predictions is that the rocksalt HfC0.75N0.22 phase would have the highest known melting temperature. Experimental data on melting temperatures of hafnium carbonitrides are absent, but minimum in heat capacity and maximum in hardness were reported for Hf(C,N) solid solutions. New methods, such as electrical pulse heating and laser melting, can fill the gaps in experimental data and validate ab initio predictions.

The i-TTM model for ab initio-based ion–water interaction potentials. II. Alkali metal ion–water potential energy functions

2016 ◽  
Vol 18 (44) ◽  
pp. 30334-30343 ◽  
Author(s):  
Marc Riera ◽  
Andreas W. Götz ◽  
Francesco Paesani
Keyword(s):  
Alkali Metal ◽  
Potential Energy ◽  
Ab Initio ◽  
Water Potential ◽  
Metal Ion ◽  
Alkali Metal Ions ◽  
Water Molecules ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Water Interaction

A new set of i-TTM potential energy functions describing the interactions between alkali metal ions and water molecules is reported.

Ab initio modeling of alloy phase equilibria

2007 ◽  
pp. 1-34 ◽  
Author(s):  
Axel van de Walle ◽  
Gautam Ghosh ◽  
Mark Asta
Keyword(s):  
Phase Equilibria ◽  
Ab Initio ◽  
Ab Initio Modeling

Ab initio approaches to designing alloy phase equilibria

2010 ◽  
Vol 11 (3-4) ◽  
pp. 210-215 ◽  
Author(s):  
Alain Pasturel ◽  
Noel Jakse
Keyword(s):  
Phase Equilibria ◽  
Ab Initio

i-TTM Model for Ab Initio-Based Ion–Water Interaction Potentials. 1. Halide–Water Potential Energy Functions

2015 ◽  
Vol 120 (8) ◽  
pp. 1822-1832 ◽  
Author(s):  
Daniel J. Arismendi-Arrieta ◽  
Marc Riera ◽  
Pushp Bajaj ◽  
Rita Prosmiti ◽  
Francesco Paesani
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Water Potential ◽  
Interaction Potentials ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Water Interaction
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