Generalized stacking-fault energies （GSFEs） of basal-plane stacking faults 11 and 12 in Mg alloys have been studied based on first-principles calculations, where 43 alloying elements were considered. It is found tha...Generalized stacking-fault energies （GSFEs） of basal-plane stacking faults 11 and 12 in Mg alloys have been studied based on first-principles calculations, where 43 alloying elements were considered. It is found that the most contributing features of alloying elements to GSFEs are bulk modulus, equilibrium volume, binding energy, atomic radius and ionization energy. Both bulk modulus and ionization energy exhibit positive relationships with GSFEs, and the others show opposite relationships. Multiple regressions have been performed to offer a quantitative prediction for basal-plane GSFEs in Mg-X systems. GSFEs, alloying effects of elements and the prediction model established within this work may provide guidelines for new Mg alloys design with better ductility.展开更多
Intrinsic stacking-fault energy is a critical parameter influencing the various mechanical performances of aus- tenitic steels with high Mn concentrations. However, quantitative calculations of the stacking-fault ener...Intrinsic stacking-fault energy is a critical parameter influencing the various mechanical performances of aus- tenitic steels with high Mn concentrations. However, quantitative calculations of the stacking-fault energy （SFE） of the face-centered cubic （fcc） Fe, including the changes in concentrations and geometrical distribution of alloying atoms, cannot be obtained by using previous computation models. On the basis of the interaction energy model, we evaluated the effects of a single alloying atom （i.e., Mn, A1, Si, C and N）, as well as its aggregates, including the Mn-X dimer and Mn2-X trimer （X = A1, Si, C and N） on the SFE of the fcc Fe via first-principle calculations. Given low concentrations （〈10 wt%） of alloying atoms, dimers and trimers, theoretical calculations reveal the following： （1） Alloying atom Mn causes a decrease in the SFE, whereas A1, Si, C and N significantly increase the SFE; （2） combination with other alloying atoms to form the Mn-X dimer （X = A1, Si, C and N） exerts an effect on SFE that, to a certain extent, is close to that of the corresponding single X atom; （3） the interaction between Mnz-X and the stacking fault is stronger than that of the corresponding single X atom, inducing a significant increase in the SFE of fcc Fe. The theoretical results we obtained demonstrate that the increase in SFE in high-Mn steel originates from the synergistic effect of Mn and other trace alloy atoms.展开更多
Composition design is one of the signifcant methods to break the trade-of relation between strength and ductility of medium-/high-entropy alloys(M/HEAs).Herein,we introduced three fundamental principles for the compos...Composition design is one of the signifcant methods to break the trade-of relation between strength and ductility of medium-/high-entropy alloys(M/HEAs).Herein,we introduced three fundamental principles for the composition design:high elastic modulus,low stacking-fault energy(SFE),and appropriate phase stability.Subsequently,based on the three principles of component design and the frst-principles calculation results,we designed and investigated a non-equiatomic Ni28 MEA with a single-phase and uniform microstructure.The Ni28 MEA has great mechanical properties with yield strength of 329.5 MPa,tensile strength of 829.4 MPa,and uniform elongation of 56.9%at ambient temperature,respectively.The high ductility of Ni28 MEA may be attributed to the dynamically refned microstructure composed of hexagonal close-packed(HCP)lamellas and stacking faults(SFs),which provide extremely high work-hardening ability.This work demonstrates the feasibility of the three principles for composition design and can be extended to more M/HEAs in the future.展开更多
A sparsely introduced basal intrinsic 2-type stacking fault(I_(2)-SF)with a dense segregation of clusters(cluster-arranged layer;CAL)inα-Mg exerts a sufficient strengthening effect with a reduced content of additive ...A sparsely introduced basal intrinsic 2-type stacking fault(I_(2)-SF)with a dense segregation of clusters(cluster-arranged layer;CAL)inα-Mg exerts a sufficient strengthening effect with a reduced content of additive elements.Moreover,the dynamic nucleation and growth of CALs during deformation largely improves the creep resistance.This paper analyzes the cosegregation behaviors of yttrium(Y)and zinc(Zn)atoms at an I_(2)-SF in bulk and at basal edge dislocations using density functional theory calculations.We also study the modification of the generalized stacking-fault energy(GSFE)curves associated with the cosegregation.The segregation energies of Y and Zn atoms in the I_(2)-SF are relatively small during the initial segregation of a cluster,but increases stepwise as the cluster grows.After introducing Y and Zn atoms in the I_(2)-SF in an energetically stable order,we obtain an L1_(2)-type cluster resembling that reported in the literature.Small structural changes driven by vacancy diffusion produce an exact L1_(2)-type cluster.Meanwhile,the core of the Shockley partial dislocation generates sufficient segregation energy for cluster nucleation.Migration of the Shockley partial dislocation and expansion of the I_(2)-SF part are observed at a specific cluster size.The migration is triggered by a large modification of the GSFE curve and destabilization of the hexagonal close-packed stacking(hcp)by the segregated atoms.At this point,the cluster has reached sufficient size and continues to follow the growth in the I_(2)-SF part.According to our findings,the CAL at elevated temperature is formed through repeated synchronized behavior of cluster nucleation at the Shockley partial dislocation,dislocation migration triggered by the destabilized hcp stacking,and following of cluster growth in the I_(2)-SF part of the dislocation.展开更多
The assistance of alloying elements provides enormous opportunities for the discovery of high-performance face-centered cubic(FCC)medium-entropy alloys(MEAs).In this work,the influence of al-loying element Mo on the p...The assistance of alloying elements provides enormous opportunities for the discovery of high-performance face-centered cubic(FCC)medium-entropy alloys(MEAs).In this work,the influence of al-loying element Mo on the phase stability,stacking fault energy(SFE),deformation mechanisms,lattice distortion,and mechanical properties of(CoCrNi)100-x Mox(0≤x≤10)MEAs was synthetically explored with the first-principles calculations.It indicates that the FCC phase remains metastable at 0 K,and its stability degenerates with increasing Mo content.The monotonous decrease of SFE is revealed with the rise of Mo content,which promotes the activation of stacking faults,deformation twinning,or martensitic transformation.Raising Mo content also causes the aggravation of lattice distortion and thus triggers in-tense solid solution strengthening.Significantly,the essential criterion for the composition design of FCC(CoCrNi)100-x Mo MEAs with superior strength-ductility combination was established based on the syner-gistic effects between multiple deformation mechanisms and solid solution strengthening.According to the criterion,the optimal composition is predetermined as(CoCrNi)93 Mo7 MEA.The criterion is proved to be effective,and it can provide valuable inspiration for the development of alloying-element reinforced FCC multi-principal element alloys.展开更多
The development of multi-principal element alloys(MPEAs,also called as high-or medium-entropy al-loys,HEAs/MEAs)provides tremendous possibilities for materials innovation.However,designing MPEAs with desirable mechani...The development of multi-principal element alloys(MPEAs,also called as high-or medium-entropy al-loys,HEAs/MEAs)provides tremendous possibilities for materials innovation.However,designing MPEAs with desirable mechanical properties confronts great challenges due to their vast composition space.In this work,we provide an essential criterion to efficiently screen the CoCrNi MEAs with outstanding strength-ductility combinations.The negative Gibbs free energy difference△E_(FCC-BCC)between the face-centered cubic(FCC)and body-centered cubic(BCC)phases,the enhancement of shear modulus G and the decline of stacking fault energy(SFE)γ_(isf)are combined as three requisites to improve the FCC phase stability,yield strength,deformation mechanisms,work-hardening ability and ductility in the criterion.The effects of chemical composition on△E_(FCC-BCC),G andγisf were investigated with the first principles calculations for Co_(x)Cr_(33)Ni_(67-x),Co_(33)Cr_(y)Ni_(67-y)and Co_(z)Cr_(66-z)Ni_(34)(0≤x,y≤67 and 0≤z≤66)alloys.Based on the essential criterion and the calculation results,the composition space that displays the neg-ative Gibbs free energy difference△E_(FCC-BCC),highest shear modulus G and lowest SFEγ_(isf)was screened with the target on the combination of high strength and excellent ductility.In this context,the optimal composition space of Co-Cr-Ni alloys was predicted as 60 at.%-67 at.%Co,30 at.%-35 at.%Cr and 0 at.%-6 at.%Ni,which coincides well with the previous experimental evidence for Co_(55)Cr_(40)Ni_(5)alloys.The valid-ity of essential criterion is further proved after systematic comparison with numerous experimental data,which demonstrates that the essential criterion can provide significant guidance for the quick exploitation of strong and ductile MEAs and promote the development and application of MPEAs.展开更多
The binding energy and generalized stacking-fault energy (GSFE) are two critical interface properties of two dimensional layered materials, and it is still unclear how neighboring layers affect the interface energy of...The binding energy and generalized stacking-fault energy (GSFE) are two critical interface properties of two dimensional layered materials, and it is still unclear how neighboring layers affect the interface energy of adjacent layers. Here, we investigate the effect of neighboring layers by comparing the differences of binding energy and GSFE between trilayer heterostructures (graphene/graphene/graphene, graphene/graphene/boron nitride,boron nitride/graphene/boron nitride) and bilayer heterostructures (graphene/graphene,graphene/boron nitride) using density functional theory. The binding energy of the adjacent layers changes from -2.3% to 22.55% due to the effect of neighboring layer, with a very small change of the interlayer distance. Neighboring layers also make a change from -2% to 10% change the GSFE, depending on the property of the interface between adjacent layers. In addition, a new simple expression is proven to describe the GSFE landscape of graphene-like structure with high accuracy.展开更多
基金financially supported by the National Key Research and Development Program of China(No.2016YFB0701202)the National Natural Science Foundation of China(General Program No.51474149 and Key Program No.51631006)
文摘Generalized stacking-fault energies （GSFEs） of basal-plane stacking faults 11 and 12 in Mg alloys have been studied based on first-principles calculations, where 43 alloying elements were considered. It is found that the most contributing features of alloying elements to GSFEs are bulk modulus, equilibrium volume, binding energy, atomic radius and ionization energy. Both bulk modulus and ionization energy exhibit positive relationships with GSFEs, and the others show opposite relationships. Multiple regressions have been performed to offer a quantitative prediction for basal-plane GSFEs in Mg-X systems. GSFEs, alloying effects of elements and the prediction model established within this work may provide guidelines for new Mg alloys design with better ductility.
基金supported by the National Key Research and Development Program of China(No. 2016YFB0300801)the National Natural Science Foundation of China(Nos.11427806,51471067,51371081,51671082 and 51601060)+1 种基金the Specialized Research Fund for the Doctoral Program of Higher Education of China(No.20120161110036)the Hunan Provincial Natural Science Foundation of China(No.14JJ4052)
文摘Intrinsic stacking-fault energy is a critical parameter influencing the various mechanical performances of aus- tenitic steels with high Mn concentrations. However, quantitative calculations of the stacking-fault energy （SFE） of the face-centered cubic （fcc） Fe, including the changes in concentrations and geometrical distribution of alloying atoms, cannot be obtained by using previous computation models. On the basis of the interaction energy model, we evaluated the effects of a single alloying atom （i.e., Mn, A1, Si, C and N）, as well as its aggregates, including the Mn-X dimer and Mn2-X trimer （X = A1, Si, C and N） on the SFE of the fcc Fe via first-principle calculations. Given low concentrations （〈10 wt%） of alloying atoms, dimers and trimers, theoretical calculations reveal the following： （1） Alloying atom Mn causes a decrease in the SFE, whereas A1, Si, C and N significantly increase the SFE; （2） combination with other alloying atoms to form the Mn-X dimer （X = A1, Si, C and N） exerts an effect on SFE that, to a certain extent, is close to that of the corresponding single X atom; （3） the interaction between Mnz-X and the stacking fault is stronger than that of the corresponding single X atom, inducing a significant increase in the SFE of fcc Fe. The theoretical results we obtained demonstrate that the increase in SFE in high-Mn steel originates from the synergistic effect of Mn and other trace alloy atoms.
基金supported by the National Natural Science Foundation of China(Nos.52130002 and 52321001)the National Key Research and Development Program of China(No.2022YFB3708200)the Youth Innovation Promotion Association CAS(No.2018226).
文摘Composition design is one of the signifcant methods to break the trade-of relation between strength and ductility of medium-/high-entropy alloys(M/HEAs).Herein,we introduced three fundamental principles for the composition design:high elastic modulus,low stacking-fault energy(SFE),and appropriate phase stability.Subsequently,based on the three principles of component design and the frst-principles calculation results,we designed and investigated a non-equiatomic Ni28 MEA with a single-phase and uniform microstructure.The Ni28 MEA has great mechanical properties with yield strength of 329.5 MPa,tensile strength of 829.4 MPa,and uniform elongation of 56.9%at ambient temperature,respectively.The high ductility of Ni28 MEA may be attributed to the dynamically refned microstructure composed of hexagonal close-packed(HCP)lamellas and stacking faults(SFs),which provide extremely high work-hardening ability.This work demonstrates the feasibility of the three principles for composition design and can be extended to more M/HEAs in the future.
基金supported by the Japan Science and Technology Agency(JST),CREST(grant number JapanJPR2094)。
文摘A sparsely introduced basal intrinsic 2-type stacking fault(I_(2)-SF)with a dense segregation of clusters(cluster-arranged layer;CAL)inα-Mg exerts a sufficient strengthening effect with a reduced content of additive elements.Moreover,the dynamic nucleation and growth of CALs during deformation largely improves the creep resistance.This paper analyzes the cosegregation behaviors of yttrium(Y)and zinc(Zn)atoms at an I_(2)-SF in bulk and at basal edge dislocations using density functional theory calculations.We also study the modification of the generalized stacking-fault energy(GSFE)curves associated with the cosegregation.The segregation energies of Y and Zn atoms in the I_(2)-SF are relatively small during the initial segregation of a cluster,but increases stepwise as the cluster grows.After introducing Y and Zn atoms in the I_(2)-SF in an energetically stable order,we obtain an L1_(2)-type cluster resembling that reported in the literature.Small structural changes driven by vacancy diffusion produce an exact L1_(2)-type cluster.Meanwhile,the core of the Shockley partial dislocation generates sufficient segregation energy for cluster nucleation.Migration of the Shockley partial dislocation and expansion of the I_(2)-SF part are observed at a specific cluster size.The migration is triggered by a large modification of the GSFE curve and destabilization of the hexagonal close-packed stacking(hcp)by the segregated atoms.At this point,the cluster has reached sufficient size and continues to follow the growth in the I_(2)-SF part.According to our findings,the CAL at elevated temperature is formed through repeated synchronized behavior of cluster nucleation at the Shockley partial dislocation,dislocation migration triggered by the destabilized hcp stacking,and following of cluster growth in the I_(2)-SF part of the dislocation.
基金the funding support for the work by the National Natural Science Foundation of China(NSFC)under Grant No.52071316the Youth Project of Science and Technology Research Program of Chongqing Municipal Education Commission(Grant No.KJQN202300755)+1 种基金the Natural Science Foundation of Chongqing(Grant No.cstc2021jcyj-msxmX0697)the Project of Science Foundation in Chongqing Jiaotong University(Grant No.F1210023).
文摘The assistance of alloying elements provides enormous opportunities for the discovery of high-performance face-centered cubic(FCC)medium-entropy alloys(MEAs).In this work,the influence of al-loying element Mo on the phase stability,stacking fault energy(SFE),deformation mechanisms,lattice distortion,and mechanical properties of(CoCrNi)100-x Mox(0≤x≤10)MEAs was synthetically explored with the first-principles calculations.It indicates that the FCC phase remains metastable at 0 K,and its stability degenerates with increasing Mo content.The monotonous decrease of SFE is revealed with the rise of Mo content,which promotes the activation of stacking faults,deformation twinning,or martensitic transformation.Raising Mo content also causes the aggravation of lattice distortion and thus triggers in-tense solid solution strengthening.Significantly,the essential criterion for the composition design of FCC(CoCrNi)100-x Mo MEAs with superior strength-ductility combination was established based on the syner-gistic effects between multiple deformation mechanisms and solid solution strengthening.According to the criterion,the optimal composition is predetermined as(CoCrNi)93 Mo7 MEA.The criterion is proved to be effective,and it can provide valuable inspiration for the development of alloying-element reinforced FCC multi-principal element alloys.
基金We sincerely acknowledge the support of the work by the Na-tional Natural Science Foundation of China(NSFC)(Nos.52130002,52071316,51871223,51771206 and 51571198)the Youth Innova-tion Promotion Association CAS(No.2021192)the KC Wong Education Foundation(No.GJTD-2020-09).
文摘The development of multi-principal element alloys(MPEAs,also called as high-or medium-entropy al-loys,HEAs/MEAs)provides tremendous possibilities for materials innovation.However,designing MPEAs with desirable mechanical properties confronts great challenges due to their vast composition space.In this work,we provide an essential criterion to efficiently screen the CoCrNi MEAs with outstanding strength-ductility combinations.The negative Gibbs free energy difference△E_(FCC-BCC)between the face-centered cubic(FCC)and body-centered cubic(BCC)phases,the enhancement of shear modulus G and the decline of stacking fault energy(SFE)γ_(isf)are combined as three requisites to improve the FCC phase stability,yield strength,deformation mechanisms,work-hardening ability and ductility in the criterion.The effects of chemical composition on△E_(FCC-BCC),G andγisf were investigated with the first principles calculations for Co_(x)Cr_(33)Ni_(67-x),Co_(33)Cr_(y)Ni_(67-y)and Co_(z)Cr_(66-z)Ni_(34)(0≤x,y≤67 and 0≤z≤66)alloys.Based on the essential criterion and the calculation results,the composition space that displays the neg-ative Gibbs free energy difference△E_(FCC-BCC),highest shear modulus G and lowest SFEγ_(isf)was screened with the target on the combination of high strength and excellent ductility.In this context,the optimal composition space of Co-Cr-Ni alloys was predicted as 60 at.%-67 at.%Co,30 at.%-35 at.%Cr and 0 at.%-6 at.%Ni,which coincides well with the previous experimental evidence for Co_(55)Cr_(40)Ni_(5)alloys.The valid-ity of essential criterion is further proved after systematic comparison with numerous experimental data,which demonstrates that the essential criterion can provide significant guidance for the quick exploitation of strong and ductile MEAs and promote the development and application of MPEAs.
文摘The binding energy and generalized stacking-fault energy (GSFE) are two critical interface properties of two dimensional layered materials, and it is still unclear how neighboring layers affect the interface energy of adjacent layers. Here, we investigate the effect of neighboring layers by comparing the differences of binding energy and GSFE between trilayer heterostructures (graphene/graphene/graphene, graphene/graphene/boron nitride,boron nitride/graphene/boron nitride) and bilayer heterostructures (graphene/graphene,graphene/boron nitride) using density functional theory. The binding energy of the adjacent layers changes from -2.3% to 22.55% due to the effect of neighboring layer, with a very small change of the interlayer distance. Neighboring layers also make a change from -2% to 10% change the GSFE, depending on the property of the interface between adjacent layers. In addition, a new simple expression is proven to describe the GSFE landscape of graphene-like structure with high accuracy.
