scholarly journals An approach to determine enthalpies of formation for ternary compounds

2010 ◽  
Vol 46 (1) ◽  
pp. 1-9 ◽  
Author(s):  
Y. Du ◽  
J. Wang ◽  
Y.F. Ouyang ◽  
L.J. Zhang ◽  
Z.H. Yuan ◽  
...  
Keyword(s):  
Experimental Data ◽  
First Principles ◽  
Integrated Approach ◽  
Enthalpies Of Formation ◽  
Calphad Approach ◽  
Miedema Model ◽  
Theoretical Computation ◽  
Ternary Compounds ◽  
Data Yield ◽  
Experimental Values

An integrated approach of experiment and theoretical computation to acquire enthalpies of formation for ternary compounds is described. The enthalpies of formation (DHf ) for Al71Fe19Si10 and Al31Mn6Ni2 are measured via a calorimeter. Miedema model, CALPHAD and first-principles method are employed to calculate DHf for the above compounds and several Al-based ternary compounds. It is found that first-principles generated data yield good agreements with experimental values and thus can be used as key 'experimental data', which are needed for CALPHAD approach.

scholarly journals Thermodynamic modeling of the Sc-Zn system coupled with first-principles calculation

2012 ◽  
Vol 48 (1) ◽  
pp. 123-130 ◽  
Author(s):  
C. Tang ◽  
P. Zhou ◽  
D.D. Zhao ◽  
X.M. Yuan ◽  
Y. Tang ◽  
...  
Keyword(s):  
Experimental Data ◽  
Phase Diagram ◽  
Thermodynamic Modeling ◽  
First Principles ◽  
Calculated Phase Diagram ◽  
First Principles Calculation ◽  
Enthalpies Of Formation ◽  
First Principles Calculations ◽  
Self Consistent ◽  
Diagram Approach

The Sc-Zn system has been critically reviewed and assessed by means of CALPHAD (CALculation of PHAse Diagram) approach. By means of first-principles calculation, the enthalpies of formation at 0 K for the ScZn, ScZn2, Sc17Zn58, Sc3Zn17 and ScZn12 have been computed with the desire to assist thermodynamic modeling. A set of self-consistent thermodynamic parameters for the Sc-Zn system is then obtained. The calculated phase diagram and thermodynamic properties agree well with the experimental data and first-principles calculations, respectively.

scholarly journals Thermodynamic modeling of the Na-X (X = Si, Ag, Cu, Cr) systems

2012 ◽  
Vol 48 (2) ◽  
pp. 273-282 ◽  
Author(s):  
D. Hao ◽  
M. Bu ◽  
Y. Wang ◽  
Y. Tang ◽  
Q. Gao ◽  
...  
Keyword(s):  
Low Temperature ◽  
Thermodynamic Modeling ◽  
First Principles ◽  
Binary Systems ◽  
Experimental Information ◽  
Enthalpies Of Formation ◽  
Calphad Approach ◽  
First Principles Calculations ◽  
Self Consistent ◽  
Measured Phase

The Na-X (X = Si, Ag, Cu, Cr) systems have been critically reviewed and modeled by means of the CALPHAD approach. The two compounds, NaSi and Ag2Na, are treated as stoichiometric ones. By means of first-principles calculations, the enthalpies of formation at 0 K for the LT-NaSi (low temperature form of NaSi) and Ag2Na have been computed to be -5210 and -29821.8 Jmol-1, respectively, with the desire to assist thermodynamic modeling. One set of self-consistent thermodynamic parameters is obtained for each of these binary systems. Comparisons between calculated and measured phase diagrams show that most of the experimental information can be satisfactorily accounted for by the present thermodynamic descriptions.

Molar Volume of Fcc Phase in the Ni-Cr-Mo System

2014 ◽  
Vol 936 ◽  
pp. 1209-1215 ◽  
Author(s):  
Jin Cai Li ◽  
Xiao Gang Lu ◽  
Yan Lin He
Keyword(s):  
Experimental Data ◽  
Molar Volume ◽  
Solid Solutions ◽  
First Principles ◽  
First Principles Calculation ◽  
Calphad Approach ◽  
Volume Data ◽  
Calculation Results ◽  
Fcc Phase ◽  
Reasonable Description

The molar volume of fcc phase in the Ni-Cr-Mo system has been evaluated by means of the CALPHAD approach based on experimental data from the literature. The molar volumes of the non-stable fcc Cr and Mo were determined by extrapolating volume data from several stable solid solutions combined with the first-principles calculation results. A set of parameters has been obtained and can give a reasonable description of most experimental data on molar volume.

A CONTRIBUTION TO THE QUALITATIVE GC ANALYSIS OF SOME NON-CHLORINATED XENOBIOTIC CHEMICALS IN WASTE WATERS

1994 ◽  
Vol 30 (3) ◽  
pp. 91-93 ◽  
Author(s):  
Biljana D. Škrbic ◽  
Mirjana B. Vojinovic-Miloradov
Keyword(s):  
Experimental Data ◽  
Stationary Phases ◽  
Retention Indices ◽  
Waste Waters ◽  
Gc Analysis ◽  
Experimental Values ◽  
Xenobiotic Chemicals

Gas chromatographic unified retention indices of some chlorinated xenobiotic chemicals, as pollutants in waste waters, on OV-101 and SE-30 stationary phases are presented. These values agree well with the corresponding experimental values used in the statistical treaunent of the experimental data.

scholarly journals An Additive Model to Predict the Rheological and Mechanical Properties of Polypropylene Blends Made by Virgin and Reprocessed Components

Recycling ◽  
2021 ◽  
Vol 6 (1) ◽  
pp. 2
Author(s):  
Francesco Paolo La Mantia ◽  
Maria Chiara Mistretta ◽  
Vincenzo Titone
Keyword(s):  
Experimental Data ◽  
Mechanical Properties ◽  
Additive Model ◽  
Industrial Process ◽  
Theoretical Predictions ◽  
Experimental Values ◽  
Polypropylene Blends ◽  
Polypropylene Sample

In this work, an additive model for the prediction of the rheological and mechanical properties of monopolymer blends made by virgin and reprocessed components is proposed. A polypropylene sample has been reprocessed more times in an extruder and monopolymer blends have been prepared by simulating an industrial process. The scraps are exposed to regrinding and are melt reprocessed before mixing with the virgin polymer. The reprocessed polymer is, then, subjected to some thermomechanical degradation. Rheological and mechanical experimental data have been compared with the theoretical predictions. The results obtained showed that the values of this simple additive model are a very good fit for the experimental values of both rheological and mechanical properties.

scholarly journals Correction and accuracy improvement of non-parallel shear zone model

2018 ◽  
Vol 207 ◽  
pp. 02002
Author(s):  
Yaoke Wang ◽  
Meng Kou ◽  
Wei Ding ◽  
Huan Ma ◽  
Liangshan Xiong
Keyword(s):  
Experimental Data ◽  
Cutting Force ◽  
Shear Zone ◽  
Coordinate Transformation ◽  
Chip Thickness ◽  
Zone Model ◽  
Aisi 1045 Steel ◽  
Aisi 1045 ◽  
Experimental Values ◽  
1045 Steel

When applying the non-parallel shear zone model to predict the cutting process parameters of carbon steel workpiece, it is found that there is a big error between the prediction results and the experimental values. And also, the former approach to obtain the relevant cutting parameters of the non-parallel shear zone model by applying coordinate transformation to the parallel shear zone model has a theoretical error – it erroneously regards the determinant (|J|) of the Jacobian matrix (J) in the coordinate transformation as a constant. The shape of the shear zone obtained when |J| is not constant is drew and it is found that the two boundaries of the shear zone are two slightly curved surfaces rather than two inclined planes. Also, the error between predicted values and experimental values of cutting force and cutting thrust is slightly smaller than that of constant |J|. A corrected model where |J| is a variable is proposed. Since the specific values of inclination of the shear zone (α, β), the thickness coefficient of the shear zone (as) and the constants related to the material (f0, p) are not given in the former work, a method to obtain the above-mentioned five constants by solving multivariable constrained optimization problem based on experimental data was also proposed; based on the obtained experimental data of AISI 1045 steel workpiece cutting force, cutting thrust, chip thickness, the results of five above-mentioned model constants are obtained. It is found that, compared with prediction from uncorrected model, the cutting force and cutting thrust of AISI 1045 steel predicted by the corrected model with the obtained constants has a better agreement with the experimental values obtained by Ivester.

Design for X Approach to Optimise a Formula SAE Car

Volume 2 ◽  
2004 ◽  
Author(s):  
Renzo Capitani ◽  
Tommaso Iacomelli ◽  
Daniele G. Rosti ◽  
Pierluigi Tozzi
Keyword(s):  
Experimental Data ◽  
Integrated Approach ◽  
Design For Manufacturing ◽  
Cnc Machining ◽  
Recursive Method ◽  
Multibody Simulation ◽  
Design For X ◽  
Formula Sae ◽  
Class 1

The Universita` degli Studi di Firenze joined the Formula Student competition (organised by SAE and IMechE) in 2002 competing in Class 3, the following year the first car was ready to compete in Class 1. In order to build this car, an integrated approach was adopted to obtain the best solution in every aspect. The purpose of the design was to optimise the car handling, fulfilling the Formula SAE rules. All the design phases were based on the Design for X approach, with the aim to optimise all the aspects of the Formula SAE project, like performance, design and cost. A Design for Manufacturing approach was added to the FEA to design all the components, like uprights and wheel spindles, in order to simplify the CNC machining. The suspensions layout was defined using a recursive method based on the Multibody Simulation and the components design. Some experimentations were conducted to verify the simulations. The experimental data were used to start the redesign, to improve the performance of the new car that will compete in the 2004 events.

Structural, elastic and thermodynamic properties of A15-type compounds V3X (X = Ir, Pt and Au) from first-principles calculations

2016 ◽  
Vol 30 (35) ◽  
pp. 1650414 ◽  
Author(s):  
Mingliang Wang ◽  
Zhe Chen ◽  
Dong Chen ◽  
Cunjuan Xia ◽  
Yi Wu
Keyword(s):  
Thermodynamic Properties ◽  
Debye Temperature ◽  
First Principles ◽  
Density Functional ◽  
Coefficient Of Thermal Expansion ◽  
Local Density ◽  
Debye Model ◽  
First Principles Calculations ◽  
Generalized Gradient ◽  
Experimental Values

The structural, elastic and thermodynamic properties of the A15 structure V3Ir, V3Pt and V3Au were studied using first-principles calculations based on the density functional theory (DFT) within generalized gradient approximation (GGA) and local density approximation (LDA) methods. The results have shown that both GGA and LDA methods can process the structural optimization in good agreement with the available experimental parameters in the compounds. Furthermore, the elastic properties and Debye temperatures estimated by LDA method are typically larger than the GGA methods. However, the GGA methods can make better prediction with the experimental values of Debye temperature in V3Ir, V3Pt and V3Au, signifying the precision of the calculating work. Based on the E–V data derived from the GGA method, the variations of the Debye temperature, coefficient of thermal expansion and heat capacity under pressure ranging from 0 GPa to 50 GPa and at temperature ranging from 0 K to 1500 K were obtained and analyzed for all compounds using the quasi-harmonic Debye model.

Study on the Formula of Settling Velocity of Sediment Particle Cloud in the Water

2012 ◽  
Vol 212-213 ◽  
pp. 225-229
Author(s):  
Jie Gu ◽  
Dan Qing Ma ◽  
Wei Chen ◽  
Xin Qin ◽  
Xiao Li Wang
Keyword(s):  
Experimental Data ◽  
Particle Size ◽  
Settling Velocity ◽  
Sediment Particle ◽  
Particle Cloud ◽  
Characteristic Particle ◽  
Experimental Values ◽  
New Formula ◽  
Sediment Settling

Based on the experimental data of sediment particle cloud during the settlement process in the water and combined with the existed sediment settling velocity formulae, a new formula for calculation of the settling velocity of sediment particle cloud is proposed by the introduction of the characteristic particle size of sediment particle cloud ( D' ). By using experimentally measured settling velocity values of sediment particle cloud to verify the settling velocity values of sediment particle cloud which calculated by using this new formula, the results show that the calculated settling velocity values using this new formula are closer to the experimental values.

Sign in / Sign up

Export Citation Format

Share Document