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| 1 | Visible Light Promoted Direct Deuteration of Alkenes via Co(III)–H Mediated H/D Exchange显示文摘We report herein a visible light-mediated direct deuteration of alkenes with D_(2)O or deuterated methanol(MeOD)using a cobaloxime as a hydrogen/deuterium(H/D)exchange catalyst.The synergistic photoredox/Co catalysis enabled facile deuterium(D)-incorporation of a variety of terminal and internal alkenes at either terminal or benzylic positions.We proposed that this process proceeded through a sequence of reversible addition-elimination reactions and fast proton exchange involving Co(III)–H,which was generated in situ by photoreduction. | Zongbin Jia Sanzhong Luo | 2023 | CCS Chemistry2023，5，5： | 0 |
| 2 | Impact of B alloying on ductility and phase transition in the Ni–Mn-based magnetic shape memory alloys:Insights from first-principles calculation显示文摘Brittleness is a bottleneck hindering the applications of fruitful functional properties of Ni–Mn-based multiferroic alloys.Recently,experimental studies on B alloying shed new light on this issue.However,the knowledge related to B alloying is limited until now.More importantly,the mechanism of the improved ductility,which is intrinsically related to the chemical bond that is difficult to reveal by routine experiments,is still unclear.In this context,by first-principles calculations,the impact and the correlated mechanism of B alloying were systemically studied by investigating four alloying systems,i.e.,(Ni_(2-x)B_(x))MnGa,Ni_(2)(Mn_(1-x)B_(x))Ga,Ni_(2)Mn(Ga_(1-x)B_(x))and(Ni_(2)MnGa)_(1-x)B_(x).Results show that B prefers the direct occupation manner when it replaces Ni,Mn and Ga.For interstitial doping,B tends to locate at octahedral rather than tetrahedral interstice.Calculations show that the replacement of B for Ga can effectively improve(reduce)the inherent ductility(inherent strength)due to the weaker covalent strength of Ni(Mn)–B compared with Ni(Mn)–Ga.In contrast,B staying at octahedral interstice will lead to the formation of new chemical bonds between Ni(Mn)and B,bringing about a significantly improved strength and a greatly reduced ductility.Upon the substitutions for Ni and Mn,they affect both the inherent ductility and strength insignificantly.For phase transition,the replacement of B for Ga tends to destabilize the austenite,which can be understood in the picture of the band Jahn–Teller effect.Besides,the substitution for Ga would not lead to an obvious reduction of magnetization. | Hai-Le Yan Hao-Xuan Liu Ying Zhao Nan Jia Jing Bai Bo Yang Zongbin Li Yudong Zhang Claude Esling Xiang Zhao Liang Zuo | 2021 | Journal of Materials Science & Technology2021，，15： | 0 |
| 3 | Machine-learning-assisted discovery of empirical rule for inherent brittleness of full Heusler alloys显示文摘Brittleness is a critical issue hindering the potential application of the X_2YZ-type full Heusler alloys in several fields of state-of-the-art technologies.To realize optimization of brittleness or design a ductile Heuser alloy,it is greatly urgent to identify the key materials factors deciding brittleness and establish an empirical rule to effectively evaluate ductility.For this purpose,by using a machine learning and human analysis cooperation approach,the brittleness of the X_2YZ-type Heusler alloys was systematically studied.Results showed that the ductility is majorly decided by 6 key materials factors in the studied alloys.Using these 6 factors,a machine learning model to predict the Pugh's ratio k was constructed.Further analyses showed that the crystal structure of the X component could be the most critical factor deciding the ductility.The X component has the face-centered cubic(FCC)structure for most of the alloys with superior ductility.To effectively estimate ductility and guide materials design,an empirical formula of k=mEWF_(m+n)G_(m)+k_(0)was established based on the known information of electron work function(EWF)and shear modulus(G)of the X,Y,and Z elements where the subscript m represents the weight-average value.The coefficients of m(negative)and n(positive)were confirmed to have opposite signs,which can be explained based on the relations between the ductility and the deformation/fracture resistance.This work is expected to deepen the understanding in ductility and promote the design of advanced ductile Heusler alloys. | Hao-Xuan Liu Hai-Le Yan Nan Jia Shuai Tang Daoyong Cong Bo Yang Zongbin Li Yudong Zhang Claude Esling Xiang Zhao Liang Zuo | 2022 | Journal of Materials Science & Technology2022，，36： | 0 |
| 4 | A first-principle assisted framework for designing high elastocaloric Ni-Mn-based magnetic shape memory alloy显示文摘A large adiabatic temperature change(△T_(ad))is a prerequisite for the application of elastocaloric refriger-ation.Theoretically,a large volume change ratio(△V/V_(0))during martensitic transformation is favorable to enhance△T_(ad).However,the design or prediction of△V/V_(0)in experiments is a complex task because the structure of martensite changes simultaneously when the lattice parameter of austenite is tuned by mod-ifying chemical composition.So far,the solid strategy to tailor△V/V_(0)is still urgently desirable.In this work,a first-principles-based method was proposed to estimate△V/V_(0)for Ni-Mn-based alloys.With this method,the substitution of Ga for In is found to be an effective method to increase the value of△V/V_(0)for Ni-Mn-In alloys.Combined with the strategies of reducing the negative contribution of magnetic en-tropy change(via the substitution of Cu for Mn)and introducing strong crystallographic texture(through directional solidification),an outstanding elastocaloric prototype alloy of Ni_(50)(Mn_(28.5)Cu_(4.5))(In_(14)Ga_(3))was fabricated experimentally.At room temperature,a huge△T_(ad)of-19 K and a large specific adiabatic temperature change of 67.8 K/GPa are obtained.The proposed first-principle-assisted framework opens up the possibility of efficiently tailoring△V/V_(0)to promote the design of advanced elastocaloric refrigerants. | Xiao-Ming Huang Ying Zhao Hai-Le Yan Shuai Tang Yiqiao Yang Nan Jia Bo Yang Zongbin Li Yudong Zhang Claude Esling Xiang Zhao Liang Zuo | 2023 | Journal of Materials Science & Technology2023，，3： | 0 |
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