Semi-empirical computational thermodynamic calculations used to predict carbide dissociation in Fe matrix

Materials Chemistry and Physics ◽

10.1016/j.matchemphys.2019.122313 ◽

2020 ◽

Vol 240 ◽

pp. 122313 ◽

Author(s):

G.O. Neves ◽

E. Pio ◽

P. Martin ◽

C. Aguilar ◽

C. Binder ◽

...

Keyword(s):

Thermodynamic Calculations ◽

Computational Thermodynamic ◽

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Computational Thermodynamic Calculations: FactSage from CALPHAD Thermodynamic Database to Virtual Process Simulation

Metallurgical and Materials Transactions B ◽

10.1007/s11663-020-01908-7 ◽

2020 ◽

Vol 51 (5) ◽

pp. 1851-1874

Author(s):

In-Ho Jung ◽

Marie-Aline Van Ende

Keyword(s):

Process Simulation ◽

Thermodynamic Database ◽

Thermodynamic Calculations ◽

Computational Thermodynamic ◽

Virtual Process

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Applicability of special quasi-random structure models in thermodynamic calculations using semi-empirical Debye–Grüneisen theory

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2015.08.035 ◽

2015 ◽

Vol 650 ◽

pp. 564-571 ◽

Author(s):

Jiwoong Kim

Keyword(s):

Thermodynamic Calculations ◽

Random Structure ◽

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Use of Computational Thermodynamic Calculations in Studying the Slag/Steel Equilibrium during Vacuum Degassing

steel research international ◽

10.1002/srin.200900112 ◽

2010 ◽

Vol 81 (1) ◽

pp. 31-39 ◽

Author(s):

H. Doostmohammadi ◽

M. Andersson ◽

A. Karasev ◽

P.G. Jönsson

Keyword(s):

Thermodynamic Calculations ◽

Vacuum Degassing ◽

Computational Thermodynamic

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Thermodynamic calculations of linear chain molecules using a SAFT model

Molecular Physics ◽

10.1080/00268970150200514 ◽

2001 ◽

Vol 99 (1) ◽

pp. 65-76 ◽

Author(s):

Yiping Tang, Zhaohui Wang, Benjamin C.-Y.

Keyword(s):

Linear Chain ◽

Thermodynamic Calculations ◽

Chain Molecules

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Semi-empirical calculation of activation energy for a number of bimolecular reactions. Part I

Journal de Chimie Physique ◽

10.1051/jcp/1971680753 ◽

1971 ◽

Vol 68 ◽

pp. 753-757 ◽

Author(s):

M.B. Pahari ◽

Rama Basu

Keyword(s):

Activation Energy ◽

Bimolecular Reactions ◽

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Intramolecular interactions in N-methylsalicylaldimine and its anion. A semi-empirical energy partitioning analysis

Journal de Chimie Physique ◽

10.1051/jcp/1981780127 ◽

1981 ◽

Vol 78 ◽

pp. 127-130 ◽

Author(s):

Salavatore Millefiori ◽

Arcangelo Millefiori

Keyword(s):

Energy Partitioning ◽

Intramolecular Interactions ◽

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The semi-empirical construction of solitons using ordinary time-dependent nonlinear oscillations

Journal de Physique I ◽

10.1051/jp1:1994176 ◽

1994 ◽

Vol 4 (5) ◽

pp. 801-814 ◽

Author(s):

E. Gluskin

Keyword(s):

Nonlinear Oscillations ◽

Time Dependent ◽

Ordinary Time ◽

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Stability and conformation of methyl urocanates and their N-methyl derivatives. Analysis by molecular mechanics (MM2) and semi-empirical computations (PM3)

Journal de Chimie Physique ◽

10.1051/jcp/1994911658 ◽

1994 ◽

Vol 91 ◽

pp. 1658-1681

Author(s):

G Robinet ◽

C Routaboul-Perrot ◽

M Rivière ◽

J Devillers

Keyword(s):

Molecular Mechanics ◽

Methyl Derivatives ◽

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Solidification - microstructure relationships of model ferro-silicon alloy by means of thermodynamic calculations of ternary (Al, Fe, Si) and (Ca, Fe, Si) phase diagrams

Journal de Chimie Physique ◽

10.1051/jcp/1993900409 ◽

1993 ◽

Vol 90 ◽

pp. 409-419 ◽

Author(s):

C Gueneau ◽

C Servant ◽

I Ansara

Keyword(s):

Phase Diagrams ◽

Solidification Microstructure ◽

Thermodynamic Calculations ◽

Silicon Alloy ◽

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Semi-empirical evaluation of Sr-Ar difference potentials

Journal de Physique ◽

10.1051/jphys:019860047070114900 ◽

1986 ◽

Vol 47 (7) ◽

pp. 1149-1154

Author(s):

Le Quang Rang ◽

D. Voslamber

Keyword(s):

Empirical Evaluation ◽

Difference Potentials ◽

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