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| 1 | Specialising neural network potentials for accurate properties and application to the mechanical response of titanium显示文摘Large scale atomistic simulations provide direct access to important materials phenomena not easily accessible to experiments or quantum mechanics-based calculation approaches.Accurate and efficient interatomic potentials are the key enabler,but their development remains a challenge for complex materials and/or complex phenomena.Machine learning potentials,such as the Deep Potential(DP)approach,provide robust means to produce general purpose interatomic potentials.Here,we provide a methodology for specialising machine learning potentials for high fidelity simulations of complex phenomena,where general potentials do not suffice.As an example,we specialise a general purpose DP method to describe the mechanical response of two allotropes of titanium(in addition to other defect,thermodynamic and structural properties).The resulting DP correctly captures the structures,energies,elastic constants andγ-lines of Ti in both the HCP and BCC structures,as well as properties such as dislocation core structures,vacancy formation energies,phase transition temperatures,and thermal expansion.The DP thus enables direct atomistic modelling of plastic and fracture behaviour of Ti.The approach to specialising DP interatomic potential,DPspecX,for accurate reproduction of properties of interest“X”,is general and extensible to other systems and properties. | Tongqi Wen Rui Wang Lingyu Zhu Linfeng Zhang Han Wang David J.Srolovitz Zhaoxuan Wu | 2021 | npj Computational Materials2021，，1： | 3 |
| 2 | Deep potentials for materials science显示文摘To fill the gap between accurate(and expensive)ab initio calculations and efficient atomistic simulations based on empirical interatomic potentials,a new class of descriptions of atomic interactions has emerged and been widely applied;i.e.machine learning potentials(MLPs).One recently developed type of MLP is the deep potential(DP)method.In this review,we provide an introduction to DP methods in computational materials science.The theory underlying the DP method is presented along with a step-by-step introduction to their development and use.We also review materials applications of DPs in a wide range of materials systems.The DP Library provides a platform for the development of DPs and a database of extant DPs.We discuss the accuracy and efficiency of DPs compared with ab initio methods and empirical potentials. | Tongqi Wen Linfeng Zhang Han Wang Weinan E David J Srolovitz | 2022 | Materials Futures2022，1，2： | 2 |
| 3 | Vacuum and ultrasonic co-assisted electroless copper plating on carbon foams显示文摘 | Lili Z Xiujun L Tongqi L | 2015 | Vacuum2015，114，： | 1 |
| 4 | Structural Characteristics of Mesophase Spheres Prepared ftom Coal Tar Pitch Modified by Phenolic Resin显示文摘 | LI Tongqi LIU Xiujun WANG Chengyang | 2006 | Chinese Journal Chemical Engineering2006，14，5： | 1 |
| 5 | Fungal treatment followed by FeCl3 treatment to enhance enzymatic hydrolysis of poplarwood for high sugar yields显示文摘 | WANG Wei YUAN Tongqi CUI Baokai | 2013 | Biotechnology Letters2013，35，： | 1 |
| 6 | Preparation of mesophase-pitch-based carbon foams at low pressures显示文摘 | Wang Meixian Wang Chengyang Li Tongqi | 2008 | Carbon2008，46，1： | 1 |
| 7 | Separation and Structural Characterization of Lignin from Hybrid PoplarBased on Complete Dissolution in DMSO/LiC1 显示文摘 | Xueming Zhang Tongqi Yuan Feng Peng | 2010 | Separation Science and Technology2010，45，16： | 1 |
| 8 | Fractionation and physico-chemical analysis of degraded lignins from the black liquor of Eucalyptus pellita KP-AQ pulping 显示文摘 | YUAN Tongqi HE Jing XU Feng | 2009 | Polymer Degradation and Stability2009，94，7： | 1 |
| 9 | Fractionation and physico-chemical analysis of degraded lignins from the black liquor of Eucalyptus pellita KP-AQ pulping显示文摘 | Yuan Tongqi He Jing Xu Feng | 2009 | Polymer Degradation and Stability2009，94，7： | 1 |
| 10 | Characteristics of mesocarbon microbeads generated from a coal tar pitch with addition of micro-alumina powder显示文摘 | Li Tongqi Wang Chengyang Liu Xiujun | 2005 | Fuel Processing Technology2005，87，1： | 1 |
| 11 | Hydrogen production by low-temperature reforming of organic compounds in bio-oil over a CNT-promoting Ni catalyst 显示文摘 | TAO HOU LIXIA YUAN TONGQI YE | 2009 | International Journal of Hydrogen Energy2009，34，22： | 1 |
| 12 | Role of lignin in a biorefinery: separation characterization and valorization 显示文摘 | Yuan Tongqi Xu Fei Sun Runcang | 2013 | J Chem Technol Biotechnol2013，88，： | 1 |
| 13 | Statistical optimization of cellulase production by the brown rot fungi,Fomitopsis palustris,and its application in the enzymatic hydrolysis of LHWpretreated woody biomass显示文摘 | Wang Wei Yuan Tongqi Wang Kun | 2012 | Process Biochemistry2012，47，12： | 1 |
| 14 | Application of a high thermal conductivity C/C composite in a heat-redistribution thermal protection system显示文摘 | Li Tongqi Xu Zhenghui Hu Zijun | 2010 | Carbon2010，48，3： | 1 |
| 15 | Application of SEM to detect the structure of mesocarbon microbeads显示文摘 | Li Tongqi Wang Chengyang Liu Xiujun | 2005 | Journal of Materials Science2005，40，8： | 1 |
| 16 | Preparation of graphitic carbon foam using size-restriction method under atmospheric pressure显示文摘 | Li Tongqi Wang Chengyang An B X | | 0，，09： | 1 |
| 17 | Structural and physico-chemical characterization of hemicelluloses from ultrasound-assisted ex- tractions of partially delignified fast-growing poplar wood through organic solvent and alkaline solutions显示文摘 | Yuan Tongqi Xu Feng He Jing | 2010 | Biotechnology Advances2010，28，5： | 1 |
| 18 | Preparation of graphiticcarbon foam using size-restriction method under atmos-pheric pressure 显示文摘 | Li Tongqi Wang Chengyang | 2005 | Carbon2005，43，9： | 1 |
| 19 | En- hanced photostability and thermal stability of wood by benzoylation in an ionic liquid system 显示文摘 | YUAN Tongqi ZHANG Liming XU Feng | 2013 | Ind Crops Prod2013，45，： | 1 |
| 20 | Homogene- ous butyrylation and lauroylation of poplar wood in the ion- ic liquid 1-butyl-3-methylimidazolium chloride显示文摘 | YUAN Tongqi SUN Shaoni XU Feng | 2011 | Biore- sour Technol2011，102，6： | 1 |
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