scholarly journals Thermodynamic properties of the 2,4,6-triamine-1,3,5-triazine dodecahydro-closo-dodecaborate

2020 ◽  
pp. 56-60
Author(s):  
В.И. САЛДИН ◽  
В.В. СУХОВЕЙ
Keyword(s):  
Thermodynamic Properties ◽  
Bomb Calorimeter ◽  
Combustion Enthalpy ◽  
Formation Enthalpies

Прямым сжиганием в бомбовом калориметре KL-5 экспериментально определена удельная теплота сгорания додекагидро-клозо-додекабората 2,4,6-триамино-1,3,5-триазина, из которой рассчитаны его стандартные теплоты сгорания и образования, равные –13 359 и –807 кДж/моль соответственно. By means of the direct burning in bomb calorimeter KL-5 was obtained experimentally specific combustion enthalpy of 2,4,6-triamino-1,3,5-triazine dodecahydro-closo-dodecaborate from which were calculated their standard combustion and formation enthalpies equal –13 359 and –807 kJ/mol, respectively.

scholarly journals Thermodynamic properties of silicon containing acetylene peroxides

2008 ◽  
Vol 2 (1) ◽  
pp. 1-6
Author(s):  
Volodymyr Dibrivny ◽  
Yurij Van-Chin-Syan ◽  
Galyna Melnyk ◽  
◽  
Keyword(s):  
Thermodynamic Properties ◽  
Additive Scheme ◽  
Formation Enthalpies

A technique for the explosion combustion of liquid organosilicon peroxides has been developed. Five Silicon containing acetylene peroxides have been investigated thermodynamically. Their combustion and evaporation enthalpies have been determined. Formation enthalpies of the compounds concerned in the condensed and gaseous states have been calculated. The magnitudes of two fragments for Benson additive scheme of formation enthalpies have been determined.

First-principle study of the structural, mechanical, electronic and thermodynamic properties of intermetallic compounds: Pd3M (M=Sc, Y)

2019 ◽  
Vol 33 (27) ◽  
pp. 1950321
Author(s):  
R. Boulechfar ◽  
A. Trad Khodja ◽  
Y. Khenioui ◽  
H. Meradji ◽  
S. Drablia ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Fermi Level ◽  
Debye Model ◽  
Pressure Effects ◽  
Full Potential ◽  
Generalized Gradient ◽  
Text Structures ◽  
Formation Enthalpies ◽  
Densities Of States ◽  
Experimental Findings

The mechanical, electronic and thermodynamic properties of Pd3M (M[Formula: see text]=[Formula: see text]Sc, Y) compounds have been investigated using the Full Potential Linearized Augmented Plane Wave (FP-LAPW) formalism. The generalized gradient approximation (GGA) is used to treat the exchange–correlation terms. The calculated formation enthalpies and the cohesive energies reveal that the L12 structure is more stable than the D0[Formula: see text] one. The obtained lattice parameters and bulk modulus calculations conform well to the available experimental and theoretical results. The elastic and mechanical properties are analyzed and results show that both compounds are ductile in nature. The Debye temperature and melting temperature are also estimated and are in a good agreement with experimental findings. The total and partial densities of states are determined for L12 and D0[Formula: see text] structures. The density of states at the Fermi level, [Formula: see text]([Formula: see text]), indicates electronic stability for both compounds. The presence of the pseudo-gap near the Fermi level is suggestive of formation of directional covalent bonding. The number of bonding electrons per atom [Formula: see text] and the electronic specific heat coefficient [Formula: see text] are also determined. The quasi-harmonic Debye model has been used to explore the temperature and pressure effects on the thermodynamic properties for both compounds.

The structural, elastic and thermodynamic properties of intermetallic phases in Mg–Sn–Si–Ca(Sr) alloys: A first-principles study

2018 ◽  
Vol 32 (22) ◽  
pp. 1850246
Author(s):  
Yan Li ◽  
Yuhong Zhao ◽  
Hua Hou ◽  
Xiaomin Yang
Keyword(s):  
Mechanical Properties ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Poisson Ratio ◽  
Debye Model ◽  
Intermetallic Phases ◽  
First Principles Calculations ◽  
Formation Enthalpies ◽  
Anisotropy Index ◽  
Cohesive Energies

The structural, elastic and thermodynamic properties of Mg2Si, Mg2Sn, CaMgSi and MgSnSr phases in Mg–Sn–Si–Ca(Sr) alloys have been investigated by implementing first-principles calculations. Formation enthalpies and cohesive energies show that MgSnSr has the strongest alloying ability and CaMgSi has the highest structural stability. The bulk modulus B, shear modulus G, Young’s modulus E, G/B, Poisson ratio [Formula: see text], anisotropy index A[Formula: see text] are estimated after evaluating the elastic constants. The mechanical properties are further analyzed and discussed. Finally, the Gibbs free energy and Debye temperature of these phases are calculated by means of the quasi-harmonic Debye model in temperature ranging from 0 K to 1000 K.

A General Embedded Atom Method and Application to Prediction for Thermodynamic Properties of Fe-Eu System

2005 ◽  
Vol 502 ◽  
pp. 57-62 ◽  
Author(s):  
Yi Fang Ouyang ◽  
Xiaping Zhong ◽  
Xiao Ma Tao
Keyword(s):  
Binding Energy ◽  
Thermodynamic Properties ◽  
Formation Energy ◽  
Energy Difference ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
Phonon Spectra ◽  
Formation Enthalpies ◽  
Theoretical Results ◽  
Good Agreement

An analytic embedded-atom potentials was developed. It was applied to calculating mono-vacancy formation energy, divacancy binding energy, elastic constants, energy difference of different structures, the surface energy, and the phonon spectra of iron and europium. The formation enthalpies of Fe-Eu binary alloy were also calculated. The calculated physical properties are in agreement with the experiments available or other theoretical results. The formation enthalpies are in good agreement with the results obtained by Miedema’s theory.

A General Expression of Combustion Enthalpy Difference at Constant Temperature of CnHmOl-Air System

1985 ◽  
Author(s):  
Xun-Quan Fu ◽  
Zuo-Min Fan
Keyword(s):  
Thermodynamic Properties ◽  
Thermodynamic Property ◽  
General Expression ◽  
Constant Temperature ◽  
Combustion Gases ◽  
Combustion Enthalpy ◽  
Air System ◽  
Enthalpy Difference ◽  
Combustion Processes

Combustion enthalpy difference at constant temperature is a new kind of thermodynamic property of combustion gases. Its general expressions and its applications to making generalized tables of thermodynamic properties of combustion gases and to calculating complex combustion processes thermodynamically for CnHmOl-air system are given in the paper.

Study on thermodynamic properties of glyphosate by oxygen-bomb calorimeter and DSC

2012 ◽  
Vol 111 (1) ◽  
pp. 943-949 ◽  
Author(s):  
Xin Yu ◽  
Cai-Rong Zhou ◽  
Xue-Wei Han ◽  
Guo-Peng Li
Keyword(s):  
Thermodynamic Properties ◽  
Bomb Calorimeter ◽  
Oxygen Bomb

Thermodynamic properties of group-III nitrides and related species

1998 ◽  
Vol 3 ◽  
Author(s):  
I. N. Przhevalskii ◽  
S. Yu. Karpov ◽  
Yu. N. Makarov
Keyword(s):  
Free Energy ◽  
Thermodynamic Properties ◽  
Organic Compounds ◽  
Group Iii Nitrides ◽  
Free Energies ◽  
Group Iii ◽  
Formation Enthalpies ◽  
Metal Organic ◽  
First Time ◽  
Self Consistency

A database for thermodynamic properties of group-III nitrides and relevant species involved into growth of these materials is developed in this paper. Standard formation enthalpies of materials and coefficients of polynomial approximations of the reduced Gibbs free energies are collected in the tables. They allow one to determine the Gibbs free energy, enthalpy, entropy and specific heat of a species as a function of temperature. The database covers solid and gaseous group-III nitrides, elemental species, gaseous metal-organic compounds, chlorides and hydrides of group-III elements, nitrogen containing precursors and organic byproducts of various chemical reactions proceeding during growth processes. Thermodynamic properties of adducts which can be formed in the vapor phase while mixing ammonia and metal-organic compounds are presented in the database as well. Much of the data given in this paper is presented for the first time. All the data are checked for self-consistency and therefore can be used for thermodynamic calculations.

Formation Enthalpies of Yellow Gold Alloys with RE Addition Calculated with Chou’ Models

2012 ◽  
Vol 476-478 ◽  
pp. 89-93 ◽  
Author(s):  
Hao Hua Zeng ◽  
Xiong Zhi Xiang ◽  
Su Mei Lei
Keyword(s):  
Thermodynamic Properties ◽  
Intermetallic Compounds ◽  
Relative Stability ◽  
Present Method ◽  
Binary Alloys ◽  
Gold Alloys ◽  
White Gold ◽  
Formation Enthalpies

A method to estimate the thermodynamic properties of Multi- component white gold alloys from those of constitutive binary alloys was proposed. The Miedema's theory and Chou model. were used to calculate the formation enthalpies of Au–Cu–Ag-Zn-RE alloys. The agreement between the calculation and experiment is reasonable. Formation enthalpies of Au–Cu–Ni-Zn-RE and relative stability of their intermetallic compounds were predicted with present method.

First-principles investigation of activity and solubility of Si in Mo solid solution

2018 ◽  
Vol 32 (27) ◽  
pp. 1850305 ◽  
Author(s):  
S. P. Sun ◽  
J. L. Zhu ◽  
S. Gu ◽  
H. J. Wang ◽  
Y. Jiang ◽  
...  
Keyword(s):  
Solid Solution ◽  
Thermodynamic Properties ◽  
Activity Coefficient ◽  
First Principles ◽  
Harmonic Approximation ◽  
Solubility Limit ◽  
Solubility Curve ◽  
Lattice Constants ◽  
Formation Enthalpies ◽  
Increasing Temperature

The activity and solubility of Si in Mo solid solution were studied by the first-principles calculations and quasi-harmonic approximation. The lattice constants, bulk modulus, and formation enthalpies of Mo-Si intermetallics were investigated, and the thermodynamic properties of Mo were also calculated. The Si activity coefficient [Formula: see text] is approximately 10[Formula: see text] at 100 K, while it increases by about 15 orders of magnitude over the investigated temperature range (100–2000 K). It is clear that Si activity coefficient in Mo solid solution increased rapidly with the increasing temperature, which should be ascribed to the Si–Mo interaction being evidently stronger than Mo–Mo interaction. According to the calculated thermodynamic properties, the solubility curve of Si in Mo solid solution was also predicted. The solubility limit of Si in Mo solid solution is [Formula: see text]5.5 at.%, which agrees well with the other experiment and assessed results.

Sign in / Sign up

Export Citation Format

Share Document