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| 1 | Thermodynamic description of the ternary compounds in the Cu-In-Se system显示文摘A set of thermodynamic descriptions of the ternary compounds (mainly α-CuInSe2, δ-CuInSe2, CuIn3Se5 and CuIn5Se8) in the Cu-In-Se system was established by adopting sub-lattice model. The model parameters are carefully evalu- ated by integrating the experimental data of thermodynamic properties, phase equilibrium and theoretical calculation of formation energies of different point defects. The evaluated Gibbs energies of the compounds reasonably agree with that es- timated from EMF experiment and ab initio calculation. The calculated phase relationships in the Cu-In-Se system are in accord with the experimental phase diagrams. The obtained standard enthalpy of formation of CuInSe2 is close to that re- ported in the literatures. | SHEN Jianyun W.K. Kim SHANG Shunli CHU Maoyou CAO Song T.J. Anderson | 2006 | Rare Metals2006，25，5： | 4 |
| 2 | Phys CondensMatter显示文摘 | Shang Shunli Zhang Hui Wang Yi | 2010 | 2010, 22: 375 4032010，22，37： | 1 |
| 3 | Transformation textures in an α+β titanium alloy thin laths 显示文摘 | Shang Shunli Shen Jianyun Wang Xizhe | 2002 | Materials Science and Engineering2002，，326： | 1 |
| 4 | Enthalpies of forma- tion of magnesium compounds from first-principles calculations 显示文摘 | Zhang Hui Shang Shunli Saal J E | 2009 | Intermetallics2009，17，11： | 1 |
| 5 | A new many-body potential with the second-moment approximation of tight-binding scheme for Hafnium显示文摘In this work,we develop a new many-body potential for alpha-hafnium(α-Hf)based on the second moment approximation of tight-binding(TB-SMA)theory by introducing an additional Heaviside step function into the potential model and a new analytical scheme of density function.All the parameters of the new potential have been systematically evaluated by fitting to ground-state properties including cohesive energy,lattice constants,elastic constants,vacancy formation energy,structure stability and equation of state.By using the present model,the melting point,melt heat,thermal expansion coefficient,point defects,and low-index surface energies ofα-Hf were calculated through molecular dynamics simulations.Comparing with experiment observations from others,it is shown that these properties can be reproduced reasonably by the present model,some results being more consistent to the experimental data than those by previous suggested models.This indicates that this work is sutiable in TB-SMA potential for hexagonal close packed metals. | LIN DeYe WANG Yi SHANG ShunLi LU ZhaoPing LIU ZiKui HUI XiDong | 2013 | Science China(Physics,Mechanics & Astronomy)2013，56，11： | 1 |
| 6 | 显示文摘 | Saal J E Shang Shunli Liu Zikui | 2007 | Applied Physics Letter2007，91，23： | 1 |
| 7 | Phonon and thermody-namic properties of Al-Mn compounds︰A first-principles study显示文摘 | Shang Shunli Wang Jiong Wang Yi | 2011 | Comput Mater Sci2011，50，7： | 1 |
| 8 | First-principles elastic con- stants of α- and θ-Al2O3 显示文摘 | Shang Shunli Wang Yi Liu Zikui | 2007 | Appl Phys Lett2007，90，10： | 1 |
| 9 | First-principles thermody-namics from phonon and Debye model:Application to Ni and Ni 3 Al显示文摘 | Shang Shunli Wang Yi Kim D E | 2010 | Comput Mater Sci2010，47，4： | 1 |
| 10 | Effects of pressure and vibration on the thermal decomposition of cubic Ti 1-x Al x N,Ti 1-x Zr x N and Zr 1-x Al x N coatings:A first-principles study显示文摘 | Wang Aijun Shang Shunli Du Yong | 2012 | J Mater Sci2012，47，21： | 1 |
| 11 | The stability of deformation twins in aluminum enhanced by alloying elements显示文摘Introducing and stabilizing twins in aluminum is a challenge for metals research due to their high formation energy.Employing first-principles calculations,we investigated the twin boundary segregation of alloying elements and their impact on the twin boundary energy in aluminum.Alloying elements with small solubilities but strong interaction with twin boundary would significantly reduce twin boundary energies in aluminum at low temperatures.With increasing temperature,their segregation near twin boundary weakens,leading to their influence on twin boundary energies reduced.Some elements with large solubilities may greatly reduce the twin energies not only at low temperatures but also at high temperatures.Based on careful analysis of charge density and atomic radius,it has been found that chemical difference has little influence on twin boundary energy whereas the atomic size effect plays a leading role in causing the change of twin boundary energy. | Linghong Liu Jianghua Chen Touwen Fan Shunli Shang Qinqin Shao Dingwang Yuan Yu Dai | 2019 | Journal of Materials Science & Technology2019，35，11： | 0 |
| 12 | Insights into plastic deformation mechanisms of austenitic steels by coupling generalized stacking fault energy and semi-discrete variational Peierls-Nabarro model显示文摘The generalized stacking fault energy(GSFE)is a key parameter to determine the plastic deformation mechanisms of austenitic steels.However,the underlying physics why the GSFE can affect the plastic deformation behaviors remains unclear.In this paper,the plastic deformation mechanisms of austenitic steels with different carbon(C)additions were investigated by coupling the GSFE with the semi-discrete variational Peierls-Nabarro(P-N)model.The internal mechanisms behind the P-N stress and plastic deformation were explained at atomic scale.It is found that the positions and contents of C atoms affect the GSFE of austenite,and thus regulate plastic deformation behaviors of austenitic steels by influencing dislocation core structure.As exemplified that with 4 at.%C in austenite,the intrinsic stacking fault energy increases from433 to264 mJ/m^(2),and the stacking fault width increases to 6.62b from 4.72b of FCC-Fe with b being the Burgers vector.This corresponds to the plastic defor-mation mechanism dominated by theεmartensitic transformation with the lattice changing from FCC to HCP.With increasing C contents to 8 at.%,the intrinsic stacking fault energy of austenite increases to9.01 mJ/m2,while the stacking fault width decreases to 6.03b.The plastic deformation tends to proceed via the mechanical twinning mode.The present investigation establishes a solid foundation for clarifying the plastic deformation mechanisms of austenitic steels from the perspective of the dislocation core structure. | Yu Liu Jinglian Du Shunli Shang Ang Zhang Shoumei Xiong Zi-Kui Liu Feng Liu | 2023 | Progress in Natural Science:Materials International2023，33，1： | 0 |
| 13 | High-throughput investigations of configurational-transformation-dominated serrations in CuZr/Cu nanolaminates显示文摘Metallic amorphous/crystalline(A/C)nanolaminates exhibit excellent ductility while retaining their high strength.However,the underlying physical mechanisms and the resultant structural changes during plastic deformation still remain unclear.In the present work,the structure-property relationship of CuZr/Cu A/C nanolaminates is established through integrated high-throughput micro-compression tests and molecular dynamics simulations together with high-resolution transmission electron microcopy.The serrated flow of nanolaminates results from the formation of hexagonal-close-packed(HCP)-type stacking faults and twins inside the face-centered-cubic(FCC)Cu nano-grains,the body-centered-cubic(BCC)-type ordering at their grain boundaries,and the crystallization of the amorphous CuZr layers.The serration behavior of CuZr/Cu A/C nanolaminates is determined by several factors,including the formation of dense dislocation networks from the multiplication of initial dislocations that formed after yielding,weak-spots-related configurational-transitions and shear-transition-zone activities,and deformation-induced devitrification.The present work provides an insight into the heterogeneous deformation mechanism of A/C nanolaminates at the atomic scale,and mechanistic base for the microstructural design of self-toughening metallic-glass(MG)-based composites and A/C nanolaminates. | William Yi Wang Bin Gana Deye Lin Jun Wang Yiguang Wang Bin Tang Hongchao Kou Shunli Shang Yi Wang Xingyu Gao Haifeng Song Xidong Hui Laszlo J.Kecskes Zhenhai Xia Karin A.Dahmen Peter K.Liaw Jinshan Lia Zi-Kui Liu | 2020 | Journal of Materials Science & Technology2020，52，18： | 0 |
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