Theory and computational tools play an increasingly important role in modern material design. The center of integrated computational materials science (iCMS) aims at designing advanced energy materials, advanced functional materials, advanced metallic materials and high temperature alloys, by mapping the relationship between material structures and their physical-chemical properties. The iCMS integrates theory and multiscale simulations, from the quantum mechanics level all the way to the macroscopic level, revealing hierarchical material genomes. The iCMS also collaborates with many other institutions for MGI research in the world to speed up the material research.

Publications:

1.    L. You,Y. Liu,X. Li,P. Nan,B. Ge,et al., “Boosting the thermoelectric performance of PbSe through dynamic doping and hierarchical phonon scattering”, Energy Environ. Sci., 2018, DOI: 10.1039/c8ee00418h.
2.    P. Qiu,Y. Qin,Q. Zhang,R. Li,J. Yang,et al., “Intrinsically High Thermoelectric Performance in AgInSe2 n-Type Diamond-Like Compounds”, Advanced Science. 5 (2018) 1700727.
3.    S. Ning,T. Fujita,A. Nie,Z. Wang,X. Xu,et al., “Scanning distortion correction in STEM images”, Ultramicroscopy. 2 (2018) 874.
4.    K. Li,X. Zhou,A. Nie,S. Sun,Y.B. He,et al., “Discovering A First-order Phase Transition in Li-CeO2 System”, Nano Letters. 17 (2017) 1282-1288.
5.    L.Wu,X. Li,S. Wang,T. Zhang,J. Yang,et al., “Resonant level-induced high thermoelectric response in indium-doped GeTe”, NPG Asia Materials. 9 (2017) e343.
6.    X.S. Yang,S. Sun,H.H. Ruan,S.Q. Shi,T.Y. Zhang,et al., “Shear and shuffling accomplishing polymorphic fcc γ → hcp ε → bct α martensitic phase transformation”, Acta Materialia. 136 (2017) 347-354.
7.    Y. Sun,L. Xi,J. Yang,L. Wu,X Shi,et al., “The ‘electron crystal’ behavior in copper chalcogenides Cu2X (X=Se, S)”, Journal of Materials Chemistry A. 5 (2017) 5098.
8.    W. Lu,R. Xiao,J. Yang,H. Li,W. Zhang. “Data mining-aided materials discovery and optimization”, Journal of Materiomics. 3 (2017) 191-201.
9.    S.G. Cao,Y. Li,H.H. Wu,J. Wang,B. Huang,et al., “Stress-Induced Cubic-to-Hexagonal Phase Transformation in Perovskite Nanothin Films, Nano Letters”, Nano Letters. 13 (2017) 437.
10.    K. Li,B. Li,J. Wu,F. Kang,J.K. Kim,et al., “Ultrafast Charging and Long-Life Li-Ion Battery Anodes of TiO2-B and Anatase Dual-Phase Nanowires”, ACS Appl. Mater. Interfaces. 7 (2017) 504.
11.    J. Wu,L.L. Chen,T. Song,Z.Y. Zou,J. Gao,et al., “A review on structural characteristics, lithium ion diffusion behavior and temperature dependence of conductivity in perovskite-type solid electrolyte Li3xLa2=3-xTiO3”, Functional Materials Letters. 10 (2017) 1730002.
12.    Q. Liu,L. Fan,A. Zhou,B. Wang,H. Bai,et al., “Benzoyl Peroxide as an Efficient Dopant for Spiro-OMeTAD in perovskite Solar Cells”, CHEMSUSCHEM. 10 (2017) 3098.
13.    J. Zhu,Y. Gao,D. Wang,T.Y. Zhang,Y. Wang. “Taming martenstic transformation via concentration modulation at nanoscale”, Acta Materialia. 130 (2017) 196-207.
14.    J.M. Zhu,H.H. WU,D. Wang,Y.P. Gao,Y.Z. Wang,et al., “Cristallographic analysis and phase field simulation of transformation plasticity in a muitifuntional β-Ti alloy”, International Journal of Plasticity. 89 (2017) 110-129.
15.    J. Luo,L. You,J. Zhang,K. Guo,H. Zhu,et al., “Enhanced average thermoelectric figure of merit of the PbTe-SrTe-MnTe Alloy”, ACS Appl. Mater. Interfaces. 9 (2017) 8729.
16.    P. Ying,X. Li,Y. Wang,J. Yang,C. Fu,et al., “Hierarchical Chemical Bonds Contributing to the Intrinsically Low Thermal Conductivity in -MgAgSb Thermoelectric Materials”, Advanced Functional Materials. 27 (2017) 1604145.
17.    Y. Wang,X.G. Lu. “Interdiffusion and Diffusion Mobility for fcc Ni-Co-Al Alloys”, Metallurgical and Materials Transactions A. 48A (2017) 943.
18.    Y. Wang,X.G. Lu. “Interdiffusion and Diffusion Mobility for fcc Ni-Co-Al Alloys”, Journal of Phase Equilibria and Diffusion. 38 (2017) 656-664.
19.    X. Qin,Y. Wu,Y. Liu,B. Chi,X. Li,et al., “Origins of Dirac cone formation in AB3 and A3B (A, B = C, Si, and Ge) binary monolayers”, Scientific Reports. 7 (2017) 10546.
20.    D. Zhai,Y. Liu,H. Zheng,L. Zhao,J. Gao,et al., “A first-principles evaluation of the stability, accessibility, and strength of Brønsted acid sites in zeolites”, Journal of Catalysis. 352 (2017) 627-637.
21.    B. Chi,Y. Liu,X. Li,X. Qin,X. Zhao. “Exceptional ring topology makes diamond allotropes as light-weight superhard materials”, Diamond & Related Materials. 80 (2017) 140-146.
22.    S. Wang,Y.X. Sun,J. Yang,B. Duan,L. Wu,et al., “High thermoelectric performance in Te-free (Bi, Sb)2Se3 by structural transition induced band convergence and chemical bond softening”, Energy Environ. Sci. 9 (2016) 3436-3447.
23.    B. Duan,J. Yang,J.R. Salvador,Y. He,B. Zhao,et al., “Electronegative guests in CoSb3”, Energy Environ. Sci. 9 (2016) 2090-2098.
24.    P. Wei,J. Yang,L. Guo,S. Wang,L. Wu,et al., “Minimum Thermal Conductivity in Weak Topological Insulators with Bismuth-Based Stack Structure”, Adv. Funct. Mater. 26 (2016) 5360-5367.
25.    J. Yang,L. Xi,W. Qiu,L. Wu,X. Shi,et al., “On the tuning of electrical and thermal transport in thermoelectrics: an integrated theory–experiment perspective”, NPJ Computational Materials. 2 (2016) 15015.
26.    Z. Wu,X. Shen,H. Xiong,Q. Li,J. Kang,et al., “Improved interface quality and luminescence capability of InGaN/GaN quantum wells with Mg pretreatment”, Applied Physics A-Materials Science and Processing. 122 (2016) 108.
27.    X.S. Yang,Y.J. Wang,G.Y. Wang,H.R. Zhai,L.H. Dai,et al., “Time, Stress, and Temperature-Dependent Deformation in Nanostructured Copper: Stress Relaxation Tests and Simulations”, Acta Materialia. 108 (2016) 252-263.
28.    L. Xi,J. Yang,L. Wu,J. Yang,W Zhang,et al., “Band engineering and rational design of high-performance thermoelectric materials by first-principles”, Journal of Materiomics. 2 (2016) 114.
29.    X. Liu,L. Xi,W. Qiu,J. Yang,T. Zhu,et al., “Significant Roles of Intrinsic Point Defects in Mg2X (X=Si, Ge, Sn) Thermoelectric Materials”, Advanced Electronic Materials. 2 (2016) 1500284.
30.    X. Qin,Y, Liu,B. Chi,X. Zhao,X. Li,et al., “Origins of Dirac cones and parity dependent electronic structures of α-graphyne derivatives and silagraphynes”, Nanoscale. 8 (2016) 15223-15232.
31.    L. Li,J.C. Xu,G.H. Li,X.L. Jia,Y.F. Li,et al., “Preparation of graphene nanosheets by shear-assisted supercritical CO2 exfoliation”, Chemical Engineering Journal. 284 (2016) 78-84.
32.    X. Wang,J. Xu,L. Li,Y. Liu,Y. Li,et al., “Influences of fluorine on microphase separation in fluorinated polyurethanes”, Polymer. 98 (2016) 31.