scholarly journals Study on the Melting Temperature, the Jumps of Volume, Enthalpy and Entropy at Melting Point, and the Debye Temperature for the BCC Defective and Perfect Interstitial Alloy WSi under Pressure

2021 ◽  
Vol 5 (6) ◽  
pp. 153
Author(s):  
Hoc Nguyen Quang ◽  
Hien Nguyen Duc ◽  
Dung Nguyen Trong ◽  
Van Cao Long ◽  
Ştefan Ţălu
Keyword(s):  
Melting Point ◽  
Debye Temperature ◽  
Melting Temperature ◽  
Absolute Stability ◽  
Crystalline State ◽  
Nearest Neighbor ◽  
Vacancy Concentration ◽  
Melting Curve ◽  
Debye Model ◽  
Enthalpy And Entropy

The objective of this study is to determine the analytic expressions of the Helmholtz free energy, the equilibrium vacancy concentration, the melting temperature, the jumps of volume, enthalpy the mean nearest neighbor distance and entropy at melting point, the Debye temperature for the BCC defective, the limiting temperature of absolute stability for the crystalline state, and for the perfect binary interstitial alloy. The results obtained from the expressions are combined with the statistical moment method, the limiting condition of the absolute stability at the crystalline state, the Clausius–Clapeyron equation, the Debye model and the Gruneisen equation. Our numerical calculations of obtained theoretical results were carried out for alloy WSi under high temperature and pressure. Our calculated melting curve and relation between the melting temperature and the silicon concentration for WSi are in good agreement with other calculations. Our calculations for the jumps of volume, enthalpy and entropy, and the Debye temperature for WSi predict and orient experimental results in the future.

scholarly journals On the Jumps of Volume, Enthalpy and Entropy at the Melting Point, the Thermal Conductivity and Thermal Diffusivity for F.C.C. Au: the Temperature- and Pressure-Dependences

2021 ◽  
Vol 22 (4) ◽  
pp. 511-530
Author(s):  
Nguyen Quang  Hoc ◽  
Bui Duc  Tinh ◽  
Nguyen Duc  Hien ◽  
Le Hong  Viet
Keyword(s):  
Thermal Conductivity ◽  
Thermal Diffusivity ◽  
Melting Point ◽  
Melting Curve ◽  
Debye Model ◽  
High Temperature And Pressure ◽  
Enthalpy And Entropy ◽  
Temperature And Pressure ◽  
Limiting Condition ◽  
Good Agreement

The melting temperature, the jumps of volume, enthalpy and entropy at the melting point, the isothermal compressibility, the thermal expansion coefficient, the heat capacity at constant volume, the Grüneisen parameter, the Debye temperature, the electrical resistivity, the thermal conductivity, and the thermal diffusivity for defective and perfect f.c.c. metals are studied by combining the statistical moment method (SMM), the limiting condition of the absolute stability of the crystalline state, the Clapeyron–Clausius equation, the Debye model, the Grüneisen equation, the Wiedemann–Franz law, and the Mott equation. Numerical calculations are carried out for Au under high temperature and pressure. The calculated melting curve of Au is in good agreement with experiments and other calculations. Obtained results are predictive and orient towards new experiments.

Solubility of Hydrogen and Vacancy Concentration in Nickel from First Principles Calculations

MRS Advances ◽  
2016 ◽  
Vol 1 (24) ◽  
pp. 1785-1790 ◽  
Author(s):  
Arnaud Metsue ◽  
Abdelali Oudriss ◽  
Xavier Feaugas
Keyword(s):  
Experimental Data ◽  
Melting Point ◽  
Single Crystals ◽  
First Principles ◽  
Thermal Equilibrium ◽  
Vacancy Concentration ◽  
First Principles Calculations ◽  
Solution Enthalpy ◽  
Enthalpy And Entropy ◽  
Good Agreement

ABSTRACTThe hydrogen solubility and the vacancy concentration in Ni single crystals at thermal equilibrium with a H2 gas have been determined from a combination of first principles calculations and statistical mechanics up to the melting point. We show that the H solubility increases and the vacancy formation is promoted at high PH2. The apparent solution enthalpy and entropy are extracted from the fit of the solubility with the Sieverts’s law. We show that our results are in good agreement with previous experimental data at PH2=1 bar. The vacancy concentration increases with PH2 whatever the temperature but the effect of H is more significant at low temperature. However, the vacancy concentration and the H solubility in single crystals remain small and a comparison with the experimental data on polycrystals indicates that the grain boundaries may play the most important source of superabundant vacancies and preferential sites for H incorporation.

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.

scholarly journals MODELLING THE MELTING TEMPERATURE OF A LIPID‐BASED CRITICAL TEMPERATURE INDICATOR: A COMPARISION BETWEEN SIMPLEX-LATTICE AND SIMPLEX-CENTROID DESIGNS

2018 ◽  
Vol 35 (2) ◽  
Author(s):  
KARINE CRISTINE KAUFMANN ◽  
ODINEI HESS GONÇALVES ◽  
EVANDRO BONA ◽  
FERNANDA VITÓRIA LEIMANN
Keyword(s):  
Critical Temperature ◽  
Melting Point ◽  
Melting Temperature ◽  
Predictive Ability ◽  
Ternary Mixtures ◽  
Lipid Mixture ◽  
Color Changes ◽  
Lattice Design ◽  
Simplex Lattice ◽  
Improved Model

Critical temperature indicators (CTI) find applications in food industry in cases when defrost may not occur or a specific temperature may not be reached, , indicating changes through visual changes, such as melting, color changes, etc. Lipid mixtures are promising candidates to formulate CTI since the final melting point of the mixture may be manipulated by the proportion of each lipid. In this work a lipid mixture consisting of stearic acid, lard and peanut oil was used to develop a CTI mixture. Simplex-lattice and Simplex-centroid experimental designs were compared to modelling the melting temperature of the lipid mixture. Addition of axial points to the experimental design improved predictive ability of the models while the inclusion of inverse terms was necessary to improve models accuracy. Simplex-lattice design presented an improved ability to predict the melting point of binary mixtures, while the simplex-centroid design resulted in an improved model for predicting melting point of the ternary mixtures

scholarly journals How Atoms of Polycrystalline Nb 20.6 Mo 21.7 Ta 15.6 W 21.1 V 21.0 refractory High-Entropy Alloys Rearrange during the Melting Process

2021 ◽  
Author(s):  
Shin-Pon Ju ◽  
Chen-Chun Li
Keyword(s):  
Molecular Dynamics ◽  
Melting Point ◽  
Single Crystal ◽  
Melting Temperature ◽  
Md Simulation ◽  
Melting Process ◽  
Structural Rearrangement ◽  
High Entropy Alloys ◽  
High Entropy ◽  
Melting Mechanism

Abstract The melting mechanism of single crystal and polycrystalline Nb 20.6 Mo 21.7 Ta 15.6 W 21.1 V 21.0 RHEAs was investigated by the molecular dynamics (MD) simulation using the 2NN MEAM potential. For the single crystal RHEA, the density profile displays an abrupt drop from 11.25 to 11.00 g/cm 3 at temperatures from 2910 to 2940 K, indicating all atoms begin significant local structural rearrangement. For polycrystalline RHEAs, a two-stage melting process is found. In the first melting stage, the melting of the grain boundary (GB) regions firstly occurs at the pre-melting temperature, which is relatively lower than the corresponding system-melting point. At the pre-melting temperature, most GB atoms have enough kinetic energies to leave their equilibrium positions, and then gradually induce the rearrangement of grain atoms close to GB. In the second melting stage at the melting point, most grain atoms have enough kinetic energies to rearrange, resulting in the chemical short-ranged order (CSRO) changes of all pairs.

Monte Carlo simulations of long-range order kinetics in B2 phases

1995 ◽  
Vol 10 (3) ◽  
pp. 591-595 ◽  
Author(s):  
K. Yaldram ◽  
V. Pierron-Bohnes ◽  
M.C. Cadeville ◽  
M.A. Khan
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Nearest Neighbor ◽  
Vacancy Concentration ◽  
Relaxation Times ◽  
Nearest Neighbors ◽  
Migration Energy ◽  
Ordering Kinetics ◽  
Migration Barriers ◽  
Temperature Dependences

The thermodynamic parameters that drive the atomic migration in B2 alloys are studied using Monte-Carlo simulations. The model is based on a vacancy jump mechanism between nearest neighbor sites, with a constant vacancy concentration. The ordering energy is described through an Ising Hamiltonian with interaction potentials between first and second nearest neighbors. Different migration barriers are introduced fur A and B atoms. The results of the simulations compare very well with those of experiments. The ordering kinetics are well described by exponential-like behaviors with two relaxation times whose temperature dependences are Arrhenius laws yielding effective migration energies. The ordering energy contributes significantly to the total migration energy.

scholarly journals Melting of iron determined by X-ray absorption spectroscopy to 100 GPa

2015 ◽  
Vol 112 (39) ◽  
pp. 12042-12045 ◽  
Author(s):  
Giuliana Aquilanti ◽  
Angela Trapananti ◽  
Amol Karandikar ◽  
Innokenty Kantor ◽  
Carlo Marini ◽  
...  
Keyword(s):  
Melting Temperature ◽  
Absorption Spectroscopy ◽  
Inner Core ◽  
Solid Phase ◽  
Melting Curve ◽  
X Ray ◽  
Core Boundary ◽  
Diamond Anvil ◽  
Laser Heated ◽  
X Ray Absorption

Temperature, thermal history, and dynamics of Earth rely critically on the knowledge of the melting temperature of iron at the pressure conditions of the inner core boundary (ICB) where the geotherm crosses the melting curve. The literature on this subject is overwhelming, and no consensus has been reached, with a very large disagreement of the order of 2,000 K for the ICB temperature. Here we report new data on the melting temperature of iron in a laser-heated diamond anvil cell to 103 GPa obtained by X-ray absorption spectroscopy, a technique rarely used at such conditions. The modifications of the onset of the absorption spectra are used as a reliable melting criterion regardless of the solid phase from which the solid to liquid transition takes place. Our results show a melting temperature of iron in agreement with most previous studies up to 100 GPa, namely of 3,090 K at 103 GPa.

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