Thermodynamic reassessment of Au-Pt-Sn system

Abstract Au-Pt-Sn alloys are a novel class of materials with promising catalytic properties. This study provides updated information on phase equilibrium structures and thermodynamics of the Au-Pt-Sn ternary system. The formation enthalpies of Au-Sn and Pt-Sn binary subsystems were predicted by first principles calculations and these values were further refined by CALPHAD method. The results obtained accurately reproduced the experimental data. The reassessed phase diagram of the Au-Pt-Sn ternary system accurately described the phase composition of several Au-Pt-Sn alloys, which is essential for further modifications of these materials.

Download Full-text

Thermodynamic Analysis of the Fe-Mn-P Ternary Phase Diagram by Combining the First-Principles and CALPHAD Methods

Materials Science Forum ◽

10.4028/www.scientific.net/msf.561-565.1899 ◽

2007 ◽

Vol 561-565 ◽

pp. 1899-1902 ◽

Cited By ~ 7

Author(s):

T. Tokunaga ◽

N. Hanaya ◽

Hiroshi Ohtani ◽

Mitsuhiro Hasebe

Keyword(s):

Experimental Data ◽

Phase Diagram ◽

Ternary System ◽

Thermodynamic Analysis ◽

First Principles ◽

Binary Systems ◽

Ternary Phase ◽

Ternary Phase Diagram ◽

First Principles Calculations ◽

The Enthalpy Of Formation

A thermodynamic analysis of the Fe-Mn-P ternary system has been carried out using the CALPHAD method. Among the three binary systems relevant to this ternary phase diagram, the thermodynamic parameters of the Mn-P binary system were evaluated in this study. The enthalpy of formation of the binary phosphides obtained from our first-principles calculations was utilized in the present analysis to compensate for the lack of available experimental data. The thermodynamic descriptions of the Fe-Mn and Fe-P binary systems were taken from previous studies. The phase equilibria in the Fe-Mn-P ternary system were analysed based on the experimental data on the phase boundaries. The calculated phase diagrams are in agreement with the experimental results.

Download Full-text

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

Journal of Mining and Metallurgy Section B Metallurgy ◽

10.2298/jmmb110909017t ◽

2012 ◽

Vol 48 (1) ◽

pp. 123-130 ◽

Cited By ~ 4

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.

Download Full-text

Thermodynamic description of the Al-Cu-Yb ternary system supported by first-principles calculations

Journal of Mining and Metallurgy Section B Metallurgy ◽

10.2298/jmmb150709013h ◽

2016 ◽

Vol 52 (2) ◽

pp. 177-183 ◽

Cited By ~ 2

Author(s):

G. Huang ◽

L. Liu ◽

L. Zhang ◽

Z. Jin

Keyword(s):

Ternary System ◽

First Principles ◽

Thermodynamic Description ◽

Theoretical Data ◽

Intermetallic Phases ◽

Calphad Method ◽

First Principles Calculations ◽

Self Consistent ◽

Ternary Intermetallic Compounds ◽

Phase Relationships

Phase relationships of the ternary Al-Cu-Yb system have been assessed using a combination of CALPHAD method and first principles calculations. A self-consistent thermodynamic parameter was established based on the experimental and theoretical information. Most of the binary intermetallic phases, except Al3Yb, Al2Yb, Cu2Yb and Cu5Yb, were assumed to be zero solubility in the ternary system. Based on the experimental data, eight ternary intermetallic compounds were taken into consideration in this system. Among them, three were treated as line compounds with large homogeneity ranges for Al and Cu. The others were treated as stoichiometric compounds. The calculated phase diagrams were in agreement with available experimental and theoretical data.

Download Full-text

OXIDATION PHASE DIAGRAM OF SMALL ALUMINUM CLUSTERS BASED ON FIRST-PRINCIPLES CALCULATIONS

10.1063/1.3295255 ◽

2009 ◽

Author(s):

Ligen Wang ◽

Maija M. Kuklja ◽

Mark Elert ◽

Michael D. Furnish ◽

William W. Anderson ◽

...

Keyword(s):

Phase Diagram ◽

First Principles ◽

First Principles Calculations ◽

Aluminum Clusters

Download Full-text

Identifying and rationalizing the morphological, structural, and optical properties of β-Ag2MoO4 microcrystals, and the formation process of Ag nanoparticles on their surfaces: combining experimental data and first-principles calculations

Science and Technology of Advanced Materials ◽

10.1088/1468-6996/16/6/065002 ◽

2015 ◽

Vol 16 (6) ◽

pp. 065002 ◽

Cited By ~ 47

Author(s):

Maria T Fabbro ◽

Carla Saliby ◽

Larissa R Rios ◽

Felipe A La Porta ◽

Lourdes Gracia ◽

...

Keyword(s):

Experimental Data ◽

Optical Properties ◽

First Principles ◽

Formation Process ◽

Ag Nanoparticles ◽

First Principles Calculations ◽

Structural And Optical Properties

Download Full-text

A phosphorene-like InP3 monolayer: structure, stability, and catalytic properties toward the hydrogen evolution reaction

Journal of Materials Chemistry A ◽

10.1039/c9ta08612a ◽

2020 ◽

Vol 8 (3) ◽

pp. 1307-1314 ◽

Cited By ~ 5

Author(s):

Abdul Jalil ◽

Zhiwen Zhuo ◽

Zhongti Sun ◽

Fang Wu ◽

Chuan Wang ◽

...

Keyword(s):

Catalytic Activity ◽

Hydrogen Evolution ◽

Hydrogen Evolution Reaction ◽

First Principles ◽

Carrier Mobility ◽

Catalytic Properties ◽

Structure Stability ◽

High Catalytic Activity ◽

First Principles Calculations ◽

Direct Bandgap

Phosphorene-like InP3 is reported with first-principles calculations, which is a direct-bandgap semiconductor with anisotropic carrier mobility and high catalytic activity toward the hydrogen evolution reaction.

Download Full-text

Phase Diagram and Research for the Ternary System of NaCl-CsCl-H2O at 50°C

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.706-708.193 ◽

2013 ◽

Vol 706-708 ◽

pp. 193-196 ◽

Cited By ~ 2

Author(s):

Yong Ming Zhang ◽

Li Chun Ma ◽

Cheng Lin Liu ◽

Li Fang Chen ◽

Dong Liang Shen ◽

...

Keyword(s):

Experimental Data ◽

Phase Diagram ◽

Ternary System ◽

Invariant Point ◽

Equilibrium Phase ◽

Ternary Systems ◽

Practical Significance ◽

Eutectic Type ◽

Comprehensive Utilization ◽

Isothermal Evaporation

The equilibria phase of the ternary systems NaCl-CsCl-H2O was studied at 50°C by the isothermal evaporation method. The equilibrium phase diagrams were plotted in line with the experimental data. It suggest that the phase diagram of NaCl-CsCl-H2O is the simple eutectic type where one invariant point is found to have the compositions of 12.3% NaCl, 54.1% CsCl and 33.6% H2O by mass, respectively. The study provide fundamental thermodynamic data of brine system that contains sodium and cesium, and has practical significance for the brine’s comprehensive utilization.

Download Full-text

First-Principles Calculations of Elastic and Thermodynamic Properties of Cubic CdTe

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.268-270.886 ◽

2011 ◽

Vol 268-270 ◽

pp. 886-891

Author(s):

Ben Hai Yu ◽

Dong Chen

Keyword(s):

Experimental Data ◽

Heat Capacity ◽

Thermodynamic Properties ◽

Bulk Modulus ◽

First Principles ◽

Debye Model ◽

First Principles Calculations ◽

Lattice Constants ◽

Temperature And Pressure ◽

The Relationship

the equilibrium lattice constants, elastic and thermodynamic properties of cubic CdTe are systemically investigated at high temperature using the plane-wave pseudopotential method as well as the quasi-harmonic Debye model. The bulk modulus of CdTe are calculated as a function of temperature up to 1000K, the relationship between bulk modulusBand pressure is also obtained. The results gained from this model will provide overall predictions accurately for the temperature and pressure dependence of various quantities such as the bulk modulus, the heat capacity and the thermal expansion coefficient. More over, the dependences between Debye temperature and temperature are also successfully obtained. Our results are compared with the experimental data and discussed in light of previous works.

Download Full-text

Impact of Dopants on the PbTe Thermoelectric Efficiency

MRS Proceedings ◽

10.1557/proc-1267-dd05-19 ◽

2010 ◽

Vol 1267 ◽

Author(s):

Ka Xiong ◽

Rahul P Gupta ◽

John B White ◽

Bruce Gnade ◽

Kyeongjae Cho

Keyword(s):

Experimental Data ◽

Electronic Structure ◽

Charge State ◽

First Principles ◽

First Principles Calculations ◽

Defect Level ◽

Thermoelectric Efficiency ◽

Group Iii ◽

The Impact

AbstractWe investigated the impact of doping group III elements (Al, Ga, In and Tl) on the electronic structure of PbTe by first principles calculations. The impurity-induced defect level changes with respect to the charge state of the impurity. We find that among the four elements, Tl is the best candidate for the enhancement of thermoelectric efficiency, consistent with the experimental data.

Download Full-text

Structural, electronic and catalytic performances of single-atom Fe stabilized by divacancy-nitrogen-doped graphene

RSC Advances ◽

10.1039/c6ra28387j ◽

2017 ◽

Vol 7 (13) ◽

pp. 7920-7928 ◽

Cited By ~ 25

Author(s):

Zhiyong Liu ◽

Tingwei He ◽

Kaikai Liu ◽

Weiguang Chen ◽

Yanan Tang

Keyword(s):

First Principles ◽

Catalytic Properties ◽

Single Atom ◽

First Principles Calculations ◽

Nitrogen Doped ◽

Nitrogen Doped Graphene ◽

Doped Graphene ◽

Catalytic Performances

The geometric, electronic and catalytic properties of a single-atom Fe embedded GN4 sheet (Fe–GN4) were systematically studied using first-principles calculations.

Download Full-text