The phase stability, magnetic and vibrational properties of A2Ni21B6 (A=Th, U) and Ce3Pd20Si6

Autor:	Hai-Xia Cheng, Guo-Hua Zhang, Zhen-Feng Zhang, Yao-Wen Hu, Biao Zhang, Zhi-Wei An, Xiao-Xu Wang, Nan-Xian Chen, Tao Zhou, Ying Liu, Ping Qian
Rok vydání:	2015
Předmět:	Qualitative analysis Materials science Specific heat Hardware and Architecture Phase stability Lattice (order) General Physics and Astronomy Inverse transform sampling Empty lattice approximation Atomic physics Vibrational entropy Pair potential
Zdroj:	Computer Physics Communications. 193:72-77
ISSN:	0010-4655
DOI:	10.1016/j.cpc.2015.04.001
Popis:	By using the interatomic pair potential obtained with the lattice inversion method, the structural properties of A2Ni21B6(A=Th,U) and Ce3Pd20Si6 compounds with Cr23C6 prototype structure are studied. The phase stability of A2Ni21B6 and Ce3Pd20Si6 is tested by high temperature disturbance under the control of the inverted potentials. The calculated lattice parameters are corresponding to the experimental results. We have calculated the magnetic properties and electronic density of states of Ce3Pd20Si6 compounds. Furthermore, the phonon density of states of A2Ni21B6 and Ce3Pd20Si6, the according specific heat and vibrational entropy are calculated first, and a qualitative analysis with pair potentials is also carried out.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::9d803fa264a044f9badeb9edd5ebbc53 https://doi.org/10.1016/j.cpc.2015.04.001 Zobrazit plný text záznamu Full Text from ScienceDirect