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Computation of Five-Dimensional grain boundary energy

Acta Metallurgica Sinica(English Letters) 2015年第5期28卷 634-640页

作者： Yong-Kun Luo Rong-Shan Qin Department of Materials Imperial College London

Abstract A broken-bond type computational method has been developed for the calculation of the five-dimensional grain boundary energy. The model allows quick quantification of the unrelaxed five-dimensionally specified grain boundary energy in arbitrary orientations. It has been validated on some face-centred cubic metals. The stereo projections of grain boundary energy of ∑3,∑5,∑7, ∑9, ∑11, ∑17b and ∑31a have been studied. The results of Ni closely resemble experimentally determined grain boundary energy distribution figures, suggesting that the overall anisotropy of grain boundary energy can be reasonably approximated by the present simple model. Owing to the overlooking of relaxation matter, the absolute values of energy calculated in present model are found to be higher than molecular dynamic-based results by a consistent magnitude, which is 1 J/m2 for Ni. The coverage of present method forms a bridge between atomistic and meso-scale simulations regarding polycrystalline microstructure.

关键词： Boundaries grain boundary energy grain boundary structure

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energy of grain Boundaries of Different Type in fcc Solid Solutions,Ordered Alloys and Intermetallics with L1_2 Superstructure

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Journal of Materials Science & Technology 2003年第6期19卷 593-596页

作者： O.B.Perevalova E.V.Konovalova N.A.Koneva E.V.Kozlov Institute of Strength Physics and Materials Science Russian Academy of Science Siberian Branch Russia TomskState University of Architecture and Building Russia TomskState University of Architecture and Building Russia TomskState University of Architecture and Building Russia Tomsk

The study of the triple junctions of the grain boundaries in some fee solid solutions, ordered alloys and intermetallics with L12 has been carried out using the optical metallography and TEM methods. Two-types of the triple junctions were found in the alloys investigated (1), consisting of the boundaries of the random (RT), and (2), consisting of the RT boundary and the special boundaries (ST). The relative values of the RT and ST boundary energy were determined on the basis of the measurements of the angles between the grain boundary planes. It has been shown that the energy of ST boundaries increases with the increase of the stacking fault (SF) energy. The energy of the RT boundaries does not depend on the SF energy.

关键词： Alloys grain boundary energy Stacking fault Anti-phase-boundary

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Bulk nanocrystalline W-Ti alloys with exceptional mechanical properties and thermal stability

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Journal of Materials Science & Technology 2022年第19期114卷 16-28页

作者： H.X.Xue X.C.Cai B.R.Sun X.Shen C.C.Du X.J.Wang T.T.Yang S.W.Xin T.D.Shen Clean Nano energy Center State Key Laboratory of Metastable Materials Science and TechnologyYanshan UniversityQinhuangdao 066004China CSSC 723rd Research Institute China State Shipbuilding Corporation LimitedYangzhou 225000China

Nanocrystalline(NC)W metals and alloys often exhibit higher radiation tolerance and strength than their coarse-grained ***,their thermal stability is low,making it difficult to achieve bulk NC W metals and alloys by consolidation using conventional techniques such as pressure-less sintering,hot-explosive-compaction sintering,and spark plasma *** we report the synthesis and mechanical properties of bulk NC W_(100-x)Ti_(x)(x=10 at.%-30 at.%)alloys prepared by consolidating mechanically alloyed NC powders under a high-temperature/high-pressure *** 20 at.%-30 at.%Ti largely improves the sinterability of NC W-Ti alloy *** room-temperature microhardness and compressive yield strength of consolidated bulk NC W_(80)Ti_(20) alloy are∼16.9 and 6.0 GPa,respectively,which are mainly caused by grain boundary strengthening and significantly higher than those of previously reported W and W *** ultimate compressive strength of bulk NC W_(80)Ti_(20) measured between 900 and 1100°C deceases with increasing *** behavior can be explained by the activation of Rachinger grain boundary *** grain growth is observed in bulk NC W_(80)Ti_(20) after compression at 1000°*** calculation suggests that it is the segregation of Ti at grain boundaries that decreases the specific grain boundary free energy and makes the NC W_(80)Ti_(20) alloy thermodynamically stable.

关键词： Nanocrystalline W-Ti alloys Segregation grain boundary energy Strength Hardness

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Atomic-scale calculation of energies of Cu （001） twist boundaries

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Chinese Physics B 2005年第5期14卷 1015-1020页

作者：张建民魏秀梅辛红徐可为 CollegeofPhysicsandInformationTechnology ShaanxiNormalUniversityXi'an710062China StateKeyLaboratoryforMechanicalBehaviourofMaterials Xi'andiaotongUniversityXi'an710049China CollegeofPhysicsandInformationTechnology ShaanxiNormalUniversityXi'an710062China

Unrelaxed energies for Cu (001) twist grain boundaries (GBs) are calculated using a Modified Analytical Embedded Atom Method (MAEAM). The results show that, except zero energy at 0 degrees (perfect crystal), a small cusp exists at a twist angle of 36.87 degrees corresponding to ? = 5, which agrees with experimental results. For other misorientations, the GB energies keep almost constant even at a twist angle as small as 1.94 degrees. Homogeneous expansion and the expansion perpendicular to the GB plane result in obvious decrease of energy, especially the latter.

关键词： grain boundary energy calculation MAEAM expansion

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Computer simulation of symmetrical tilt grain boundaries in noble metals with MAEAM

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Chinese Physics B 2007年第1期16卷 210-216页

作者：张建民黄育红徐可为 Ji Vincent College of Physics and information Technology Shannxi Normal University Xian 710062 China State Key Laboratory for Mechanical Behavior of Materials Xian Jiaotong University Xian 710049 China LIM UMR 8006 ENSAM 151 bd. de L'H6pital Paris 75013 France

This paper reports that an atomic scale study of [^-110] symmetrical tilt grain boundary （STGB） has been made with modified analytical embedded atom method （MAEAM） for 44 planes in three noble metals Au, Ag and Cu. For each metal, the energies of two crystals ideally joined together are unrealistically hlgh due to very short distance between atoms near the grain boundary （GB） plane. A relative slide between grains in the GB plane results in a significaut decrease in GB energy and a minimum value is obtained at specific translation distance. The minimum energy of Cu is much higher than that of Ag and Au, while the minimum energy of Ag is slightly higher than that of Au. For all the three metals, the three lowest energies correspond to identical （111）, （113） and （331） boundary successively for two translations considered; from minimization of GB energy, these boundaries should be preferable in [^-110] STGB for noble metals. This is consistent with the experimental results. In addition, the minimum energy increases with increasing reciprocal planar coincidence density ∑, but decreases with increasing relative interplanar distance d/a.

关键词： noble metals STGB grain boundary energy translation MAEAM

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