Phonon dispersion of binary alloys with auxiliary coherent potential approximation
Cheng, Zihan; Sang, Mankun; Zhai, Jianxiong; Ke, Youqi
2019-12-27
Source PublicationPHYSICAL REVIEW B
ISSN2469-9950
Volume100Issue:21
Status已发表
DOI10.1103/PhysRevB.100.214206
AbstractWe report the auxiliary coherent potential approximation (ACPA) for calculating the phonon dispersion of three-dimensional alloys with both mass and force-constant disorders. To obtain the average spectra function of disordered alloys, the average coherent scattering structure factors are derived from the auxiliary coherent medium in single-site approximation. We provide an analytical proof of the sum rule in the auxiliary coherent medium, which ensures the analyticity of physical properties. To demonstrate the accuracy and applicability of the ACPA method, we apply the ACPA to calculate phonon dispersion of several alloys, including CuPd CuAu, PdFe, and NiPt with different disorder concentrations. We find the ACPA phonon dispersion results agree very well with the itinerant coherent potential approximation calculations and experimental measurements. The approximate separable force-constant model used in the ACPA can very well represent the first-principles disordered force constants, presenting minor or even negligible influence on the phonon dispersion of the alloy. The ACPA model features easy implementation and high computational efficiency, providing an effective method for simulating vibrational properties of realistic alloys.
Indexed BySCI
Language英语
WOS Research AreaMaterials Science ; Physics
WOS SubjectMaterials Science, Multidisciplinary ; Physics, Applied ; Physics, Condensed Matter
WOS IDWOS:000504636100001
PublisherAMER PHYSICAL SOC
EISSN2469-9969
WOS KeywordLATTICE-DYNAMICS ; FORCE-CONSTANT ; MASS DISORDER ; TOTAL-ENERGY ; SYSTEMS ; MATRIX ; MODEL
Original Document TypeArticle
Citation statistics
Cited Times [WOS]:0   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://kms.shanghaitech.edu.cn/handle/2MSLDSTB/104993
Collection物质科学与技术学院_本科生
物质科学与技术学院_PI研究组_柯友启组
物质科学与技术学院_硕士生
Corresponding AuthorKe, Youqi
AffiliationShanghaiTech Univ, Sch Phys Sci & Technol, Shanghai 201210, Peoples R China
First Author AffilicationSchool of Physical Science and Technology
Corresponding Author AffilicationSchool of Physical Science and Technology
First Signature AffilicationSchool of Physical Science and Technology
Recommended Citation
GB/T 7714
Cheng, Zihan,Sang, Mankun,Zhai, Jianxiong,et al. Phonon dispersion of binary alloys with auxiliary coherent potential approximation[J]. PHYSICAL REVIEW B,2019,100(21).
APA Cheng, Zihan,Sang, Mankun,Zhai, Jianxiong,&Ke, Youqi.(2019).Phonon dispersion of binary alloys with auxiliary coherent potential approximation.PHYSICAL REVIEW B,100(21).
MLA Cheng, Zihan,et al."Phonon dispersion of binary alloys with auxiliary coherent potential approximation".PHYSICAL REVIEW B 100.21(2019).
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