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本文用 Monte Carlo法对同离子系LiF-KF熔盐溶液的结构和性质进行了计算机模拟.对各离子间的偏径向分布函数和混合热、位能分布等的计算表明,LiF与KF熔盐混合后,Li~+,F~-离子间平均距离减少,与互易盐系LiF-KCl溶液的模拟结果相似.混合热的计算结果与实测值相当接近。混合热产生的原因:正离子间排斥能减少;正负离子间吸引能减少;负离子间排斥能减少。

关键词: 熔盐 , Monte Carlo method , computerized simulation , thermodynamic property

Estimation of Thermodynamic Properties from Binary Phase Diagram

WANG Jixin Baotou Research Institute of Rare Earths , Baotou , 014010 , China

材料科学技术（英文）

The general relationship between binary phase diagrams and the thermodynamic properties was system- atically derived without any assumption.A procedure was presented to estimate the thermodynamic proper- ties from the binary phase diagrams.

关键词: thermodynamic property , null

PREDICTION ON THE THERMODYNAMIC PROPERTIES OF TERNARY LIQUID ALLOYS BY MODIFIED COORDINATION EQUATION

D.P.Tao

金属学报(英文版)

The coordination numbers in the Molecular Interaction Volume Model can be calcu-lated from the common physical quantities of pure matters.A significant advantage ofthe model lies in its ability to predict the thermodynamic properties of ternary liqmdalloys using only the binary infinite dilute activity coefficients,and the predicted values are in good agreement with the experimental data of ternary liquid alloys,whichshows that the model is reliable,convenient and economic.

关键词: thermodynamic property , null

Sn-Sb合金的热力学性质研究

曾文明 , 陈念贻 , 叶大伦

金属学报

本文在自行研制的测定蒸气压装置上，测定了９个不同成分的Ｓｎ－Ｓｂ合金在９２３，１０２３，１１２３Ｋ时Ｓｂ的活度．据此回归得到了Ｓｎ－Ｓｂ合金在９２３－１１２３Ｋ内ｌｎ＿（γＳｂ）、和Ｘ＿（Ｓｂ）关系的经验式，并根据Ｇｉｂｂｓ－Ｄｕｈｅｍ方程获得了ｌｎ＿（γＳｎ）和Ｘ＿（Ｓｂ）的关系式．结果表明：在９２３－１１２３Ｋ内Ｓｎ－Ｓｂ合金在整个浓度范围内较为接近规则溶液，同时仍为对理想溶液具有较大负偏差的实际溶液．

关键词: Ｓｎ－Ｓｂ合金 , activity , thermodynamic property

LiF—AlF_3系熔体热力学性质的计算

许茜 , 邱竹贤

金属学报

用AIF_6~(3-)络合离子逐级分解模式和亚晶格溶液模型计算了LiF-AlF_3熔体中AlF_6~(3-)逐级分解常数和分解能分解常数依次为K_1=1.6×10~(-1),K_2=1.02,K_3=8.0×10~(-2);分解能为H_1=25.7kJ/mol,H_2=30.0kJ/mol,H_3=63.6kJ/mol计算表明,LiF-AlF_3熔体中的络合离子AlF_6~(3-)较其他碱金属冰晶石体系中的AlF_6~(3-)有更强的分解趋势和较小的分解能本文还计算了LiF-AlF_3熔体中各组成的摩尔浓度及其它溶液混合热力学量,计算结果与实验值吻合较好

关键词: LiF—AlF_3熔体 , thermodynamic property , dissociation

Cu-Ce-S,Cu-Y-S溶液体系热力学性质的研究

李国栋 , 杜挺

金属学报

用化学平衡法研究了1200℃铜液中Ce-S和Y-S的反应平衡。求得Ce和Y的脱硫常数、脱硫产物CeS与YS的标准生成目由能、溶质间活度相互作用系数,Ce和Y在铜液中的标准溶解自由能及其活度系数。

关键词: Cu-Ce-S , Cu-Y-S system , thermodynamic property

PREDICTION ON THERMODYNAMIC PROPERTIES OF TERNARY LIQUID ALLOYS FROM WILSON EQUATION

TAO Dongping Kunming Institute of Technology , Kunming , China Lecturer , Department of Metallurgy , Kunming Institute of Technology , Kunming 65041 , China

金属学报(英文版)

An attempt was made on applying the Wilson equation to predict the thermodynamic proper- ties of ternary liquid alloys.The activity of each component in ternary liquid alloys was found to be conveniently calculated from the equation with the related binary bimolecular interaction parameters.The calculated values are in fair agreement with experimental data,and are veri- fied to be reliable by the criterion of classical thermodynamics.

关键词: thermodynamic property , null , null

PREDICTION OF THERMODYNAMIC PROPERTIES OF THE FeO-CaO-SiO_2 MELTS FROM WILSON EQUATION

D.P.Tao and X.W. Yang(Department of Metallurgy , Kunming University of Science and Technology , Kunming 650093 , China)

金属学报(英文版)

An attempt was made to use the Wilson equation to predict the thermodynamic properties of the FeO-CaO-SiO2 melts at 1673 and 1873K. The activities of component FeO in the ternary melts at a given temperature were found to be conveniently calculated from the equation only with related binary parameters at different temperatures.The predicted values are in agreement with the ternary experimental data.

关键词: thermodynamic property , null , null

COMPUTERIZED SIMULATION OF THERMODYNAMICS FOR MOLTEN LiF-KF SOLUTION BY MONTE CARLO METHOD

XU Chi JIANG Naixiong CHEN Nianyi Shanghai Institute of Metallurgy , Academia Sinica , Shanghai , China

金属学报(英文版)

The structure and behaviour of LiF-KF solution,as a typical common-anion system,has been simulated by Monte Carlo method.The calculation of partial radial distribution function of ions,heat of mixing and potential energy distribution shows that the average distance be- tween Li~+ and F~- ions will significantly narrow after mixing of molten LiF and KF.This is very similar to the lean-on-one-side effect in molten LiF-KCl solution.The calculated heat of mixing is in fair agreement with the measured one.The dominant source of the energy of mixing may be that the decrease of the repulsion energy between cations,the decrease of the attraction energy between cations and anions,and the decrease of the repulsion energy be- tween anions.

关键词: molten salt , null , null , null , null

THERMODYNAMIC PROPERTIES OF HOLE TRAPS A AND B IN GaAs

FU ZHiping , LU Dongliang , ZHAN Qianbao , ZHOU Jicheng Shanghai lnstitute of Metallurgy , Academia , Sinica , Shanghai , China

金属学报(英文版)

Equilibrium constant K_T and free energy of formation △G°of the reaction(Ga_(As)As_(Ga)+(V_(Ga))(2-)+(e-)=As_(Ga)V(G-)a+Ga_(As)V(G-)awere deduced as:K_T=(1.088×10~8-1.09×10~(11)·1/T)~2△G°=-2RTln(1.088×10~8-1.09×10~(11)·1/T)These seem to be applicable into practice under certain conditions.

关键词: GaAs , null , null

材料期刊网

LiF-KF熔盐溶液热力学性质Monte Carlo法计算机模拟研究

Estimation of Thermodynamic Properties from Binary Phase Diagram

PREDICTION ON THE THERMODYNAMIC PROPERTIES OF TERNARY LIQUID ALLOYS BY MODIFIED COORDINATION EQUATION

Sn-Sb合金的热力学性质研究

LiF—AlF_3系熔体热力学性质的计算

Cu-Ce-S,Cu-Y-S溶液体系热力学性质的研究

PREDICTION ON THERMODYNAMIC PROPERTIES OF TERNARY LIQUID ALLOYS FROM WILSON EQUATION

PREDICTION OF THERMODYNAMIC PROPERTIES OF THE FeO-CaO-SiO_2 MELTS FROM WILSON EQUATION

COMPUTERIZED SIMULATION OF THERMODYNAMICS FOR MOLTEN LiF-KF SOLUTION BY MONTE CARLO METHOD

THERMODYNAMIC PROPERTIES OF HOLE TRAPS A AND B IN GaAs

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