X-ray diffraction data-assisted structure searches

被引:26
作者
Gao, Pengyue [1 ]
Tong, Qunchao [1 ]
Lv, Jian [2 ]
Wang, Yanchao [1 ]
Ma, Yanming [1 ]
机构
[1] Jilin Univ, State Key Lab Superhard Mat, Changchun 130012, Peoples R China
[2] Jilin Univ, Coll Mat Sci & Engn, Changchun 130012, Peoples R China
基金
中国国家自然科学基金;
关键词
CALYPSO; Structure prediction; XRD; SOLVING CRYSTAL-STRUCTURES; GENETIC ALGORITHM; POWDER; HYDRIDE;
D O I
10.1016/j.cpc.2016.11.007
中图分类号
TP39 [计算机的应用];
学科分类号
081203 ; 0835 ;
摘要
X-ray diffraction (XRD) is an important technique for structure determination. However, in traditional methods, estimated structural information (e.g., unit cell parameters and space group) is required to determine the precise structure from XRD data. We propose a versatile global search method for determining crystal structures from experimental powder XRD data without guessed structural information. Unlike in traditional structure prediction, which uses total energy as the fitness function, the fitness in our method is the degree of dissimilarity between the simulated and the experimental XRD patterns. To improve the efficiency of structure searching using powder XRD data, several techniques are implemented, including background subtraction, profile parameter optimization by simulated annealing, and structure evolution using CALYPSO. The efficiency and robustness of our method is demonstrated here using predictions of previous known structures (hexagonal ZnO and anatase TiO2). The method is also used to explore the high-pressure phases of binary compounds CaLi2 and Ca3C2; it uncovers candidate structures (C222(1) for CaLi2 at 54 GPa and Cm2m for Ca3C2 at 12.5 GPa) whose simulated XRD patterns agree with their experimental patterns. (C) 2016 Elsevier B.V. All rights reserved.
引用
收藏
页码:40 / 45
页数:6
相关论文
共 44 条
[1]   REMEASUREMENT OF STRUCTURE OF HEXAGONAL ZNO [J].
ABRAHAMS, SC ;
BERNSTEIN, JL .
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL CRYSTALLOGRAPHY AND CRYSTAL CHEMISTRY, 1969, B 25 :1233-+
[2]   Ab initio solution of a complex crystal structure from powder-diffraction data using simulated-annealing method and a high degree of molecular flexibility [J].
Andreev, YG ;
MacGlashan, GS ;
Bruce, PG .
PHYSICAL REVIEW B, 1997, 55 (18) :12011-12017
[3]   PROJECTOR AUGMENTED-WAVE METHOD [J].
BLOCHL, PE .
PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979
[4]   Comprehensive H2/O2 kinetic model for high-pressure combustion [J].
Burke, Michael P. ;
Chaos, Marcos ;
Ju, Yiguang ;
Dryer, Frederick L. ;
Klippenstein, Stephen J. .
INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 2012, 44 (07) :444-474
[5]  
Cerny R., 2007, Z KRISTALLOGR CRYST, V222
[6]  
CHRISTENSEN AN, 1985, AUST J PHYS, V38, P497
[7]  
De Gelder R, 2001, J COMPUT CHEM, V22, P273, DOI 10.1002/1096-987X(200102)22:3<273::AID-JCC1001>3.0.CO
[8]  
2-0
[9]  
Debessai M., 2008, PHYS REV B, V78
[10]   Conventional superconductivity at 203 kelvin at high pressures in the sulfur hydride system [J].
Drozdov, A. P. ;
Eremets, M. I. ;
Troyan, I. A. ;
Ksenofontov, V. ;
Shylin, S. I. .
NATURE, 2015, 525 (7567) :73-+