High-throughput screening of perovskite alloys for piezoelectric performance and thermodynamic stability

被引：55

作者：

Armiento, R. ^{[1
]}

Kozinsky, B. ^{[2
]}

Hautier, G. ^{[3
]}

Fornari, M. ^{[4
]}

Ceder, G. ^{[5
]}

机构：

[1] Linkoping Univ, Dept Phys Chem & Biol IFM, SE-58183 Linkoping, Sweden

[2] Robert Bosch LLC, Res & Technol Ctr, Cambridge, MA 02142 USA

[3] Catholic Univ Louvain, IMCN, ETSF, B-1348 Louvain, Belgium

[4] Cent Michigan Univ, Dept Phys, Mt Pleasant, MI 48859 USA

[5] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA

来源：

PHYSICAL REVIEW B | 2014年 / 89卷 / 13期

基金：

瑞典研究理事会;

关键词：

DENSITY-FUNCTIONAL THEORY; ELECTRONIC-STRUCTURE; FERROELECTRIC PHASE; 1ST-PRINCIPLES; POLARIZATION; BATIO3;

D O I：

10.1103/PhysRevB.89.134103

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We screen a large chemical space of perovskite alloys for systems with optimal properties to accommodate a morphotropic phase boundary (MPB) in their composition-temperature phase diagram, a crucial feature for high piezoelectric performance. We start from alloy end points previously identified in a high-throughput computational search. An interpolation scheme is used to estimate the relative energies between different perovskite distortions for alloy compositions with a minimum of computational effort. Suggested alloys are further screened for thermodynamic stability. The screening identifies alloy systems already known to host an MPB and suggests a few others that may be promising candidates for future experiments. Our method of investigation may be extended to other perovskite systems, e. g., (oxy-) nitrides, and provides a useful methodology for any application of high-throughput screening of isovalent alloy systems.

引用

页数：9

共 69 条

[41] Large Piezoelectric Effect in Pb-Free Ceramics [J].

Liu, Wenfeng ;

Ren, Xiaobing .

PHYSICAL REVIEW LETTERS, 2009, 103 (25)

[42] Piezoelectric properties of pure and Mn-doped potassium niobate ferroelectric ceramics [J].

Matsumoto, Kenji ;

Hiruma, Yuji ;

Nagata, Hajime ;

Takenaka, Tadashi .

JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS BRIEF COMMUNICATIONS & REVIEW PAPERS, 2006, 45 (5B) :4479-4483

[43] VESTA:: a three-dimensional visualization system for electronic and structural analysis [J].

Momma, Koichi ;

Izumi, Fujio .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2008, 41 :653-658

[44]

Munter T. R., 2009, Computational Science and Discovery, V2, DOI 10.1088/1749-4699/2/1/015006

[45]

NITTA T, 1968, J AM CERAM SOC, V51, P626, DOI 10.1111/j.1151-2916.1968.tb12633.x

[46] A monoclinic ferroelectric phase in the Pb(Zr1-xTix)O3 solid solution [J].

Noheda, B ;

Cox, DE ;

Shirane, G ;

Gonzalo, JA ;

Cross, LE ;

Park, SE .

APPLIED PHYSICS LETTERS, 1999, 74 (14) :2059-2061

[47] Density functional theory in surface chemistry and catalysis [J].

Norskov, Jens K. ;

Abild-Pedersen, Frank ;

Studt, Felix ;

Bligaard, Thomas .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2011, 108 (03) :937-943

[48] Li-Fe-P-O2 phase diagram from first principles calculations [J].

Ong, Shyue Ping ;

Wang, Lei ;

Kang, Byoungwoo ;

Ceder, Gerbrand .

CHEMISTRY OF MATERIALS, 2008, 20 (05) :1798-1807

[49] Data mining and accelerated electronic structure theory as a tool in the search for new functional materials [J].

Ortiz, C. ;

Eriksson, O. ;

Klintenberg, M. .

COMPUTATIONAL MATERIALS SCIENCE, 2009, 44 (04) :1042-1049

[50] Ultrahigh strain and piezoelectric behavior in relaxor based ferroelectric single crystals [J].

Park, SE ;

Shrout, TR .

JOURNAL OF APPLIED PHYSICS, 1997, 82 (04) :1804-1811

← 1 2 3 4 5 6 7 →