Phonon dispersion of binary alloys with auxiliary coherent potential approximation

doi:10.1103/PhysRevB.100.214206

	Phonon dispersion of binary alloys with auxiliary coherent potential approximation
	Cheng, Zihan; Sang, Mankun; Zhai, Jianxiong; Ke, Youqi
	2019-12-27
发表期刊	PHYSICAL REVIEW B
ISSN	2469-9950
EISSN	2469-9969
卷号	100 期号:21
发表状态	已发表
DOI	10.1103/PhysRevB.100.214206
摘要	We 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.
收录类别	SCI ; SCIE ; EI
语种	英语
WOS研究方向	Materials Science ; Physics
WOS类目	Materials Science, Multidisciplinary ; Physics, Applied ; Physics, Condensed Matter
WOS记录号	WOS:000504636100001
出版者	AMER PHYSICAL SOC
WOS关键词	LATTICE-DYNAMICS ; FORCE-CONSTANT ; MASS DISORDER ; TOTAL-ENERGY ; SYSTEMS ; MATRIX ; MODEL
原始文献类型	Article
引用统计
文献类型	期刊论文
条目标识符	https://kms.shanghaitech.edu.cn/handle/2MSLDSTB/104993
专题	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
通讯作者	Ke, Youqi
作者单位	ShanghaiTech Univ, Sch Phys Sci & Technol, Shanghai 201210, Peoples R China
第一作者单位	物质科学与技术学院
通讯作者单位	物质科学与技术学院
第一作者的第一单位	物质科学与技术学院
推荐引用方式 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).