The Thermodynamics Calculation of Mg-Zn Alloy

2007 ◽  
Vol 546-549 ◽  
pp. 447-450
Author(s):  
Tian Mo Liu ◽  
Hong Yi Zhou ◽  
Fu Sheng Pan
Keyword(s):  
Excess Entropy ◽  
Formation Enthalpy ◽  
Miedema Model ◽  
Activity Curve ◽  
Calculation Results ◽  
Experimental Values ◽  
Zn Alloy ◽  
Zn Alloys ◽  
Good Agreement

In the present work Miedema model has been developed, and the formation enthalpy of Mg-Zn alloys and the activity curve of Zn in Mg-Zn alloy at 1000K have been calculated according to the Miedema model. The calculation results showed that the formation enthalpy of Mg-Zn was small, and the excess entropy attributes a lot to the result. When excess enthopy was considered, the calculation results were found to be in good agreement with the experimental values.

scholarly journals Calorimetric Measurements of Ga-Li System by Direct Reaction Method

2017 ◽  
Vol 62 (2) ◽  
pp. 919-926 ◽  
Author(s):  
A. Dębski
Keyword(s):  
Formation Enthalpy ◽  
Intermetallic Phases ◽  
Direct Reaction ◽  
Miedema Model ◽  
X Ray Diffraction ◽  
Reaction Method ◽  
X Ray ◽  
Calorimetric Measurements ◽  
Experimental Values

AbstractThe direct reaction calorimetric method was used for the determination of the formation enthalpy of alloys which concentrations correspond to the: Ga7Li2, Ga9Li5, GaLi, Ga4Li5, Ga2Li3, and GaLi2intermetallic phases. The obtained experimental values of the formation enthalpy were: −18.1 ±0.8 kJ/mol at., −26.5 ±0.3 kJ/mol at., −34.7 ±0.3 kJ/mol at., −33.5 ±0.5 kJ/mol at., −32.8 ±0.3 kJ/mol at. and −24.6 ±1.4 kJ/mol at., respectively. After the calorimetric measurements, all the samples were checked by way of X-ray diffraction investigations to confirm the structure of the measured alloys. All the measured values of the formation enthalpy of the Ga-Li alloys were compared with literature data and the data calculated with use of the Miedema model.

scholarly journals Estimation of Activity Interaction Parameters in Fe-S-j Systems

Entropy ◽  
2018 ◽  
Vol 20 (10) ◽  
pp. 808 ◽  
Author(s):  
Tianhua Ju ◽  
Xueyong Ding ◽  
Yingyi Zhang ◽  
Weiliang Chen ◽  
Xiangkui Cheng ◽  
...  
Keyword(s):  
Theoretical Calculations ◽  
Excess Entropy ◽  
Geometric Model ◽  
Calculation Model ◽  
Interaction Parameters ◽  
Mixing Enthalpy ◽  
Predicted Values ◽  
Experimental Values ◽  
Activity Interaction Parameter ◽  
Good Agreement

It is important to know the activity interaction parameters between components in melts in the process of metallurgy. However, it’s considerably difficult to measure them experimentally, relying still to a large extent on theoretical calculations. In this paper, the first-order activity interaction parameter (esj) of j on sulphur in Fe-based melts at 1873 K is investigated by a calculation model established by combining the Miedema model and Toop-Hillert geometric model as well as considering excess entropy and mixing enthalpy. We consider two strategies, with or without using excess entropy in the calculations. Our results show that: (1) the predicted values are in good agreement with those recommended by Japan Society for Promotion of Science (JSPS); and (2) the agreement is even better when excess entropy is considered in the calculations. In addition, the deviations of our theoretical results from experimental values eS(exp)j-eS(cal)j depend on the element j’s locations in the periodic table.

Explaining the magnetism of gold

2017 ◽  
Author(s):  
Robson de Farias
Keyword(s):  
Gas Phase ◽  
Computational Study ◽  
Formation Enthalpy ◽  
Gold Atom ◽  
Orbital Energy ◽  
Knudsen Effusion ◽  
Energy Diagram ◽  
Unpaired Electrons ◽  
The Difference ◽  
Good Agreement

<p>In the present work, a computational study is performed in order to clarify the possible magnetic nature of gold. For such purpose, gas phase Au<sub>2</sub> (zero charge) is modelled, in order to calculate its gas phase formation enthalpy. The calculated values were compared with the experimental value obtained by means of Knudsen effusion mass spectrometric studies [5]. Based on the obtained formation enthalpy values for Au<sub>2</sub>, the compound with two unpaired electrons is the most probable one. The calculated ionization energy of modelled Au<sub>2</sub> with two unpaired electrons is 8.94 eV and with zero unpaired electrons, 11.42 eV. The difference (11.42-8.94 = 2.48 eV = 239.29 kJmol<sup>-1</sup>), is in very good agreement with the experimental value of 226.2 ± 0.5 kJmol<sup>-1</sup> to the Au-Au bond<sup>7</sup>. So, as expected, in the specie with none unpaired electrons, the two 6s<sup>1</sup> (one of each gold atom) are paired, forming a chemical bond with bond order 1. On the other hand, in Au<sub>2</sub> with two unpaired electrons, the s-d hybridization prevails, because the relativistic contributions. A molecular orbital energy diagram for gas phase Au<sub>2</sub> is proposed, explaining its paramagnetism (and, by extension, the paramagnetism of gold clusters and nanoparticles).</p>

Systematic calculations of energy levels and transitions rates in Mo XXVIII

2020 ◽  
Vol 75 (8) ◽  
pp. 739-747
Author(s):  
Feng Hu ◽  
Yan Sun ◽  
Maofei Mei
Keyword(s):  
Energy Levels ◽  
Oscillator Strengths ◽  
Atomic Data ◽  
Data Sets ◽  
Electron Systems ◽  
Excitation Energies ◽  
Experimental Values ◽  
Qed Effects ◽  
Hyperfine Structures ◽  
Good Agreement

AbstractComplete and consistent atomic data, including excitation energies, lifetimes, wavelengths, hyperfine structures, Landé gJ-factors and E1, E2, M1, and M2 line strengths, oscillator strengths, transitions rates are reported for the low-lying 41 levels of Mo XXVIII, belonging to the n = 3 states (1s22s22p6)3s23p3, 3s3p4, and 3s23p23d. High-accuracy calculations have been performed as benchmarks in the request for accurate treatments of relativity, electron correlation, and quantum electrodynamic (QED) effects in multi-valence-electron systems. Comparisons are made between the present two data sets, as well as with the experimental results and the experimentally compiled energy values of the National Institute for Standards and Technology wherever available. The calculated values including core-valence correction are found to be in a good agreement with other theoretical and experimental values. The present results are accurate enough for identification and deblending of emission lines involving the n = 3 levels, and are also useful for modeling and diagnosing plasmas.

A Streamline Curvature Method for Calculating S1 Stream Surface Flow

1984 ◽  
Vol 106 (2) ◽  
pp. 306-312
Author(s):  
S. K. Mao ◽  
D. T. Li
Keyword(s):  
Surface Flow ◽  
Approximation Technique ◽  
Flow Section ◽  
Boolean Expression ◽  
Simple Method ◽  
Stream Surface ◽  
Streamline Curvature ◽  
Calculation Results ◽  
Good Agreement ◽  
Streamline Curvature Method

A streamline curvature method for calculating S1 surface flow in turbines is presented. The authors propose a simple method in which a domain of calculation can be changed into an orderly rectangle without making coordinate transformations. Calculation results obtained on subsonic and transonic turbine cascades have been compared with those of experiment and another theory. Good agreement has been found. When calculating blade-to-blade flow velocity at subsonic speed, a function approximation technique can be used in lieu of iteration method in order to reduce calculation time. If the calculated flow section is of a mixed (subsonic-supersonic) flow type, a Boolean expression obtained from the truth table of flow states is proposed to judge the integrated character of the mixed flow section. Similarly, another Boolean expression is used to determine whether there exists a “choking” of the relevant section. Periodical conditions are satisfied by iterating the first-order derivative of stagnation streamline, which is formed simultaneously. It can be proved that the stagnation streamline formed in this way is unique.

scholarly journals DFT calculation and assignment of vibrational spectra of aryl and alkyl chlorophosphates

2014 ◽  
Vol 12 (2) ◽  
pp. 153-163
Author(s):  
Viktor Anishchenko ◽  
Vladimir Rybachenko ◽  
Konstantin Chotiy ◽  
Andrey Redko
Keyword(s):  
Vibrational Spectra ◽  
Basis Sets ◽  
Heavy Atoms ◽  
Wide Range ◽  
Complete Assignment ◽  
Key Factor ◽  
Polarization Functions ◽  
Experimental Values ◽  
Semi Empirical ◽  
Good Agreement

AbstractDFT calculations of vibrational spectra of chlorophosphates using wide range of basis sets and hybrid functionals were performed. Good agreement between calculated and experimental vibrational spectra was reached by the combination of non-empirical functional PBE0 with both middle and large basis sets. The frequencies of the stretching vibrations of the phosphate group calculated using semi-empirical functional B3LYP for all basis sets deviate significantly from the experimental values. The number of polarization functions on heavy atoms was shown to be a key factor for the calculation of vibrational frequencies of organophosphates. The importance of consideration of all the stable rotamers for a complete assignment of fundamental modes was shown.

Study on Roll Wear Model for Hot Strip Mill

2012 ◽  
Vol 535-537 ◽  
pp. 697-700
Author(s):  
Zhong Feng Guo ◽  
Jun Hong Hu ◽  
Xue Yan Sun
Keyword(s):  
Work Roll ◽  
Hot Strip Mill ◽  
Rolling Schedule ◽  
Wear Model ◽  
C Language ◽  
Hot Strip ◽  
Roll Wear ◽  
Calculation Results ◽  
Strip Length ◽  
Good Agreement

Roll wear model for Hot Strip Mill (HSM) was researched and the factors affect roll wear are analyzed. The simulation program was compiled by program visual C++ language and work roll wear was calculated according to the rolling schedule. Calculation results shows that roll wear like box shape. Strip width affects roll wear clearly. The strip length is one of the important issues which affect roll wear. Work roll wear of F7 top roll middle get to 280μm after a rolling schedule. Roll wear curve calculated by program were good agreement with the wear curve got by high-precision grinder. The results show that the roll wear model has high accuracy.

scholarly journals Structural elastic and thermal properties of SrxCd1−x O mixed compounds — a theoretical approach

2014 ◽  
Vol 32 (3) ◽  
pp. 350-357
Author(s):  
Purvee Bhardwaj
Keyword(s):  
Phase Transition ◽  
Vibrational Energy ◽  
Zero Point ◽  
Study Phase ◽  
Energy Effect ◽  
Phase Transition Pressure ◽  
Vegard’S Law ◽  
Extended Interaction ◽  
Experimental Values ◽  
Good Agreement

AbstractIn the present paper, the structural and mechanical properties of alkaline earth oxides mixed compound SrxCd1−x O (0 ≤ x ≤ 1) under high pressure have been reported. An extended interaction potential (EIP) model, including the zero point vibrational energy effect, has been developed for this study. Phase transition pressures are associated with a sudden collapse in volume. Phase transition pressure and associated volume collapses [ΔV (Pt)/V(0)] calculated from this approach are in good agreement with the experimental values for the parent compounds (x = 0 and x = 1). The results for the mixed crystal counterparts are also in fair agreement with experimental data generated from the application of Vegard’s law to the data for the parent compounds.

Phase stability, Debye temperature and hardness of semiconducting manganese tetraboride MnB4: First-principles investigations

2017 ◽  
Vol 31 (20) ◽  
pp. 1750131 ◽  
Author(s):  
Ming-Min Zhong ◽  
Cheng Huang ◽  
Chun-Ling Tian
Keyword(s):  
Debye Temperature ◽  
Phase Stability ◽  
First Principles ◽  
Formation Enthalpy ◽  
Structural Features ◽  
High Melting Point ◽  
Fundamental Understanding ◽  
New Perspective ◽  
The Relationship ◽  
Good Agreement

First-principles investigations are employed to provide a fundamental understanding of the structural features, phase stability, mechanical properties, Debye temperature, and hardness of manganese tetraboride. Eight candidate structures of known transition-metal tetraborides are chosen to probe. The calculated lattice parameters, elastic properties, Poisson’s ratio, and [Formula: see text] ratio are derived. It is observed that the monoclinic structure with [Formula: see text] symmetry (MnB4–MnB4) is the most stable in energy. The mechanical and thermodynamic stabilities of seven possible phases are confirmed by the calculated elastic constants and formation enthalpy. Moreover, the analysis on density of states demonstrates semiconducting behavior of MnB4–MnB4 and different metallic behaviors of other phases. The estimated hardness of MnB4–MnB4 is 38.3 GPa, which is in good agreement with experimental value. Furthermore, the relationship between hardness and Debye temperature is investigated and verifies that MnB4–MnB4 is a newly potential semiconducting ultrahard material with high melting point. It provides a new perspective of searching for semiconducting superhard materials to be applied in extreme conditions.

In-Plane Force Effect of Reinforced Concrete Beam with Elastic Supports

2011 ◽  
Vol 287-290 ◽  
pp. 1896-1901
Author(s):  
Zhi Kun Guo ◽  
Wan Xiang Chen ◽  
Qi Fan Wang ◽  
Yu Huang ◽  
Chao Pu Li ◽  
...  
Keyword(s):  
Reinforced Concrete ◽  
Concrete Beam ◽  
Reinforced Concrete Beam ◽  
Reinforced Concrete Beams ◽  
Nonlinear Characteristics ◽  
Elastic Supports ◽  
Calculation Results ◽  
Basic Equations ◽  
First Time ◽  
Good Agreement

The bearing capacities of one-way reinforced concrete beams with elastic supports are investigated in this paper. According to the nonlinear characteristics of the beams, the basic equations based on plastic theory of concrete are derived by considering the in-plane force effects that aroused by the constraints of supports when the beams deforming. It is indicated that the calculation results are in good agreement with experimental datum, and the influences of different supports on the bearing capacities of the beams are quantitatively given for the first time.

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