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Title: Theoretical search for possible Li–Ni–B crystal structures using an adaptive genetic algorithm

Abstract

The structural diversity of rare-earth and transition metal borides indicates that alkali-transition metal borides (A-T-B) show tremendous promise in exhibiting a variety of crystal structures with different dimensionalities of T-B frameworks. On the other hand, the A-T-B ternary systems are severely underexplored because of the synthetic challenges associated with their preparation. Accurate and efficient computational predictions of low-energy stable and metastable phases can identify the optimal compositions of the hypothetical compounds in the A-T-B systems to guide the synthesis. As such, in this work, we have computationally discovered several new phases in the Li–Ni–B ternary system. The newly discovered LiNiB, Li2Ni3B, and Li2NiB phases expand the existing theoretical database, and the convex-hull surface of Li–Ni–B has been re-constructed. The lowest energy structure of the LiNiB compound has been found by an adaptive genetic algorithm with layered motif, which matches with the experimentally determined structure. According to our electrochemical calculations, LiNiB and another predicted layered Li2NiB compounds have great potential as anode materials for lithium batteries. The Li2Ni3B compound with the space group P4332 was predicted to crystallize in a cubic structure composed of distorted octahedral units of BNi6, which is isostructural to two noncentrosymmetric superconductors Li2Pd3B and Li2Pt3B. While wemore » were unable to experimentally confirm the Li2Ni3B compound utilizing the hydride synthetic route, attempts to synthesize this compound by alternate methods remain highly desirable, considering its potential superconducting properties.« less

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3];  [2];  [2];  [4];  [3];  [5];  [2];  [6]
  1. Univ. of Science and Technology of China, Hefei (China); Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)
  2. Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)
  3. Iowa State Univ., Ames, IA (United States)
  4. Xiamen Univ. (China)
  5. Univ. of Science and Technology of China, Hefei (China)
  6. Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States); Univ. of Science and Technology of China, Hefei (China). Hefei National Lab. for Physics Sciences at the Microscale
Publication Date:
Research Org.:
Ames Lab., Ames, IA (United States)
Sponsoring Org.:
University of Science and Technology of China (USTC); China Scholarship Council (CSC); National Natural Science Foundation of China (NNSFC); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
OSTI Identifier:
1606245
Alternate Identifier(s):
OSTI ID: 1602326
Report Number(s):
IS-J-10176
Journal ID: ISSN 0021-8979
Grant/Contract Number:  
AC02-07CH11358; 201906340034; 201806310018; 11774324; 11574284
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 127; Journal Issue: 9; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Wang, Renhai, Sun, Yang, Gvozdetskyi, Volodymyr, Zhao, Xin, Zhang, Feng, Xu, Lin-Han, Zaikina, Julia V., Lin, Zijing, Wang, Cai-Zhuang, and Ho, Kai-Ming. Theoretical search for possible Li–Ni–B crystal structures using an adaptive genetic algorithm. United States: N. p., 2020. Web. https://doi.org/10.1063/1.5138642.
Wang, Renhai, Sun, Yang, Gvozdetskyi, Volodymyr, Zhao, Xin, Zhang, Feng, Xu, Lin-Han, Zaikina, Julia V., Lin, Zijing, Wang, Cai-Zhuang, & Ho, Kai-Ming. Theoretical search for possible Li–Ni–B crystal structures using an adaptive genetic algorithm. United States. https://doi.org/10.1063/1.5138642
Wang, Renhai, Sun, Yang, Gvozdetskyi, Volodymyr, Zhao, Xin, Zhang, Feng, Xu, Lin-Han, Zaikina, Julia V., Lin, Zijing, Wang, Cai-Zhuang, and Ho, Kai-Ming. Mon . "Theoretical search for possible Li–Ni–B crystal structures using an adaptive genetic algorithm". United States. https://doi.org/10.1063/1.5138642. https://www.osti.gov/servlets/purl/1606245.
@article{osti_1606245,
title = {Theoretical search for possible Li–Ni–B crystal structures using an adaptive genetic algorithm},
author = {Wang, Renhai and Sun, Yang and Gvozdetskyi, Volodymyr and Zhao, Xin and Zhang, Feng and Xu, Lin-Han and Zaikina, Julia V. and Lin, Zijing and Wang, Cai-Zhuang and Ho, Kai-Ming},
abstractNote = {The structural diversity of rare-earth and transition metal borides indicates that alkali-transition metal borides (A-T-B) show tremendous promise in exhibiting a variety of crystal structures with different dimensionalities of T-B frameworks. On the other hand, the A-T-B ternary systems are severely underexplored because of the synthetic challenges associated with their preparation. Accurate and efficient computational predictions of low-energy stable and metastable phases can identify the optimal compositions of the hypothetical compounds in the A-T-B systems to guide the synthesis. As such, in this work, we have computationally discovered several new phases in the Li–Ni–B ternary system. The newly discovered LiNiB, Li2Ni3B, and Li2NiB phases expand the existing theoretical database, and the convex-hull surface of Li–Ni–B has been re-constructed. The lowest energy structure of the LiNiB compound has been found by an adaptive genetic algorithm with layered motif, which matches with the experimentally determined structure. According to our electrochemical calculations, LiNiB and another predicted layered Li2NiB compounds have great potential as anode materials for lithium batteries. The Li2Ni3B compound with the space group P4332 was predicted to crystallize in a cubic structure composed of distorted octahedral units of BNi6, which is isostructural to two noncentrosymmetric superconductors Li2Pd3B and Li2Pt3B. While we were unable to experimentally confirm the Li2Ni3B compound utilizing the hydride synthetic route, attempts to synthesize this compound by alternate methods remain highly desirable, considering its potential superconducting properties.},
doi = {10.1063/1.5138642},
journal = {Journal of Applied Physics},
number = 9,
volume = 127,
place = {United States},
year = {2020},
month = {3}
}

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