液态K(1-x)Rbx合金热力学的变分技术

R. C. Malan, A. Vora
{"title":"液态K(1-x)Rbx合金热力学的变分技术","authors":"R. C. Malan, A. Vora","doi":"10.26565/2312-4334-2021-2-09","DOIUrl":null,"url":null,"abstract":"Liquid K_(1-x) Rb_x binary alloys with various thermodynamical proportions of participating elements are investigated. The properties of thermodynamic interest are included in the study. The internal energy (Fint), Helmholtz free enrgy (FH) and the entropy (S) have been calculated in a concentration range from X=0.0 to X=1.0 increasing in a step of 0.1 in the present work. Apart from the internal energy (Fint), various contributions to this energy are also calculated and separately depicted in the present article. A variational approach has been adopted for the present calculation. A single potential with a set of two parameters is used for the calculation of all properties of the alloys. Static Hartree local field function (H) is used to consider screening effect. Various local field correction functions are used to take into account the exchange and correlation effect. Comparison with experimental data at some concentration shows the good agreement with the presently obtained data. With the help of current results, the applied model potential found very suitable with individual parameters for thermodynamical study. As the present results provide the data even where minimum availability of the experimental findings, it can serve as a data base for the future calculation which deals with thermodynamics of the liquid alloys. Present results allow one to get proportion based tuned properties of the K_(1-x) Rb_x for different requirements.","PeriodicalId":78400,"journal":{"name":"La Ricerca scientifica. 2. ser., pt. 2: Rendiconti. Sezione B: Biologica","volume":"3 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2021-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"A Variational Technique for Thermodynamics of Liquid K(1-x)Rbx Alloys\",\"authors\":\"R. C. Malan, A. Vora\",\"doi\":\"10.26565/2312-4334-2021-2-09\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Liquid K_(1-x) Rb_x binary alloys with various thermodynamical proportions of participating elements are investigated. The properties of thermodynamic interest are included in the study. The internal energy (Fint), Helmholtz free enrgy (FH) and the entropy (S) have been calculated in a concentration range from X=0.0 to X=1.0 increasing in a step of 0.1 in the present work. Apart from the internal energy (Fint), various contributions to this energy are also calculated and separately depicted in the present article. A variational approach has been adopted for the present calculation. A single potential with a set of two parameters is used for the calculation of all properties of the alloys. Static Hartree local field function (H) is used to consider screening effect. Various local field correction functions are used to take into account the exchange and correlation effect. Comparison with experimental data at some concentration shows the good agreement with the presently obtained data. With the help of current results, the applied model potential found very suitable with individual parameters for thermodynamical study. As the present results provide the data even where minimum availability of the experimental findings, it can serve as a data base for the future calculation which deals with thermodynamics of the liquid alloys. Present results allow one to get proportion based tuned properties of the K_(1-x) Rb_x for different requirements.\",\"PeriodicalId\":78400,\"journal\":{\"name\":\"La Ricerca scientifica. 2. ser., pt. 2: Rendiconti. Sezione B: Biologica\",\"volume\":\"3 1\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2021-04-29\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"La Ricerca scientifica. 2. ser., pt. 2: Rendiconti. Sezione B: Biologica\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.26565/2312-4334-2021-2-09\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"La Ricerca scientifica. 2. ser., pt. 2: Rendiconti. Sezione B: Biologica","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.26565/2312-4334-2021-2-09","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0

摘要

研究了不同参与元素热力学比例的液态K_(1-x) Rb_x二元合金。热力学性质也包括在研究中。本文计算了在X=0.0 ~ X=1.0浓度范围内,以0.1阶跃增加的内能(Fint)、亥姆霍兹自由能(FH)和熵(S)。除了内能(Fint)外,本文还计算并单独描述了对该能量的各种贡献。本计算采用了变分法。用一组有两个参数的单一电位来计算合金的所有性能。采用静态Hartree局部场函数(H)考虑筛分效果。为了考虑交换和相关效应,采用了各种局部场校正函数。与某些浓度下的实验数据进行比较,结果与目前得到的数据吻合较好。在现有结果的帮助下,发现所应用的模型势非常适合用于热力学研究的单个参数。由于本结果提供的数据,即使是最小的可用性的实验结果,它可以作为一个数据基础,为今后的计算处理的液体合金的热力学。目前的结果允许人们根据不同的要求得到K_(1-x) Rb_x的基于比例的调谐特性。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
A Variational Technique for Thermodynamics of Liquid K(1-x)Rbx Alloys
Liquid K_(1-x) Rb_x binary alloys with various thermodynamical proportions of participating elements are investigated. The properties of thermodynamic interest are included in the study. The internal energy (Fint), Helmholtz free enrgy (FH) and the entropy (S) have been calculated in a concentration range from X=0.0 to X=1.0 increasing in a step of 0.1 in the present work. Apart from the internal energy (Fint), various contributions to this energy are also calculated and separately depicted in the present article. A variational approach has been adopted for the present calculation. A single potential with a set of two parameters is used for the calculation of all properties of the alloys. Static Hartree local field function (H) is used to consider screening effect. Various local field correction functions are used to take into account the exchange and correlation effect. Comparison with experimental data at some concentration shows the good agreement with the presently obtained data. With the help of current results, the applied model potential found very suitable with individual parameters for thermodynamical study. As the present results provide the data even where minimum availability of the experimental findings, it can serve as a data base for the future calculation which deals with thermodynamics of the liquid alloys. Present results allow one to get proportion based tuned properties of the K_(1-x) Rb_x for different requirements.
求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
自引率
0.00%
发文量
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信