In this work,we carried out three-dimensional(3D)atomic-scale study on the growth characteristics of{10-12}twin in magnesium(Mg).The study was performed by MD simulations on Mg single crystals with an initial twin nuc...In this work,we carried out three-dimensional(3D)atomic-scale study on the growth characteristics of{10-12}twin in magnesium(Mg).The study was performed by MD simulations on Mg single crystals with an initial twin nucleus structures.A detailed atomistic analysis reveals that a stabilized 3D{10-12}twin nucleus is bounded by basal/prismatic(BP)interfaces,prismatic/basal(PB)interfaces,and{10-11}interfaces.Later,a{10-12}twin boundary(TB)occurs at the junction of the BP and PB interface with the growth of the twin nucleus.In this process,two twinning mechanisms are involved:a pure-shuffle mechanism in which{10-11}interface migration along the[11-20]direction is mediated by atomic shuffle,and a glide-shuffle mechanism in which BP/PB and{10-12}TB movements are realized by the migration of disconnections along the relevant interfaces.In addition,we systematically investigate the stress state associated with the activation of twinning,aiming to discover the intrinsic relationship of the elastic stress field to twin growth on an atomic scale.The results suggest that the elastic stress in the matrix is an important driving force for twin growth,much similar to what stress does for a crack.In addition,it is rather remarkable that the{10-11}interface has a greater ability to migrate than other interfaces,and this is thought to be a main factor for the rapid growth of a{10-12}twin.展开更多
The bicyclic cryptand 1,4,7, 10,13,16,21, 24-octaaza-bigcyclo [8, 8,8] hexacosan-3, 8, 12, 17, 20, 25-hex-one (COBH) bearing diaminoethane groups along the eight-atom bridges was synthesized. The structure consists of...The bicyclic cryptand 1,4,7, 10,13,16,21, 24-octaaza-bigcyclo [8, 8,8] hexacosan-3, 8, 12, 17, 20, 25-hex-one (COBH) bearing diaminoethane groups along the eight-atom bridges was synthesized. The structure consists of discrete neutral macrobicyclic units; the two cycles share the two tertiary amine nitrogen atoms, which exhibit an endo-cndo conformation. Three identical branches formed by 1, 2-diaminoethane link the two tertiary amine groups. The protonation reactions of cryptand (COBH) and its complex formation with copper (II) were investigated by potentiometry in water and in a DMSO/water (80:20 in mass ratio) mixture as solvents. The cryptand acts as a his-base through its two N-bridgehead and exhibits a strong cooperativity that favors the first protonation and makes the second one difficult (△pK= 5.0). An inward rotation of the amide groups to form hydrogen bonds accounts for this cooperativity. The interaction of COBH with copper (II) leads to several binuclear complex proton contents.展开更多
Novel cyclic esters (1R, 2R, 3R, 5S, 7S, 9R, 12R)-3-(t-butyldimethylsilyl)oxy-7- methoxymethyloxy-2, 10-dimethyl-12-oxatricyclo [7.2.1.05,12] dodecane were prepared when their precursor 1 was treated with SOCl2/pyri...Novel cyclic esters (1R, 2R, 3R, 5S, 7S, 9R, 12R)-3-(t-butyldimethylsilyl)oxy-7- methoxymethyloxy-2, 10-dimethyl-12-oxatricyclo [7.2.1.05,12] dodecane were prepared when their precursor 1 was treated with SOCl2/pyridine. A plausible mechanism was hypothesized.展开更多
基金The authors are grateful for the support from the National Natural Science Foundation of China(No.51471038)the Fundamental Research Funds for the Central Universities(No.2018CDPTCG0001/42)the National special support program for high-level personnel recruitment.
文摘In this work,we carried out three-dimensional(3D)atomic-scale study on the growth characteristics of{10-12}twin in magnesium(Mg).The study was performed by MD simulations on Mg single crystals with an initial twin nucleus structures.A detailed atomistic analysis reveals that a stabilized 3D{10-12}twin nucleus is bounded by basal/prismatic(BP)interfaces,prismatic/basal(PB)interfaces,and{10-11}interfaces.Later,a{10-12}twin boundary(TB)occurs at the junction of the BP and PB interface with the growth of the twin nucleus.In this process,two twinning mechanisms are involved:a pure-shuffle mechanism in which{10-11}interface migration along the[11-20]direction is mediated by atomic shuffle,and a glide-shuffle mechanism in which BP/PB and{10-12}TB movements are realized by the migration of disconnections along the relevant interfaces.In addition,we systematically investigate the stress state associated with the activation of twinning,aiming to discover the intrinsic relationship of the elastic stress field to twin growth on an atomic scale.The results suggest that the elastic stress in the matrix is an important driving force for twin growth,much similar to what stress does for a crack.In addition,it is rather remarkable that the{10-11}interface has a greater ability to migrate than other interfaces,and this is thought to be a main factor for the rapid growth of a{10-12}twin.
基金the National Natural Science Foundation of China (No.29875018) and the Natural Science Foundation of Gansu Province (ZS991-A25-
文摘The bicyclic cryptand 1,4,7, 10,13,16,21, 24-octaaza-bigcyclo [8, 8,8] hexacosan-3, 8, 12, 17, 20, 25-hex-one (COBH) bearing diaminoethane groups along the eight-atom bridges was synthesized. The structure consists of discrete neutral macrobicyclic units; the two cycles share the two tertiary amine nitrogen atoms, which exhibit an endo-cndo conformation. Three identical branches formed by 1, 2-diaminoethane link the two tertiary amine groups. The protonation reactions of cryptand (COBH) and its complex formation with copper (II) were investigated by potentiometry in water and in a DMSO/water (80:20 in mass ratio) mixture as solvents. The cryptand acts as a his-base through its two N-bridgehead and exhibits a strong cooperativity that favors the first protonation and makes the second one difficult (△pK= 5.0). An inward rotation of the amide groups to form hydrogen bonds accounts for this cooperativity. The interaction of COBH with copper (II) leads to several binuclear complex proton contents.
文摘Novel cyclic esters (1R, 2R, 3R, 5S, 7S, 9R, 12R)-3-(t-butyldimethylsilyl)oxy-7- methoxymethyloxy-2, 10-dimethyl-12-oxatricyclo [7.2.1.05,12] dodecane were prepared when their precursor 1 was treated with SOCl2/pyridine. A plausible mechanism was hypothesized.
