In this work,the B2 partial disordered structure of the austenitic parent phase,martensitic transformation,elastic and magnetic properties of the Ni8 Mn4+xTi4-x(x=0,1 and 2) Heusler alloys have been systematically inv...In this work,the B2 partial disordered structure of the austenitic parent phase,martensitic transformation,elastic and magnetic properties of the Ni8 Mn4+xTi4-x(x=0,1 and 2) Heusler alloys have been systematically investigated by the first-principles calculations.The preferential atomic occupation of B2 structure is one Ti atom exchange with the nearest neighboring Mn atom from the view of lowest energy principle.This disordered exchange sites(Mn-Ti) and the excess Mn atoms occupying the Ti sites(MnTi)could reduce the nearest Mn-Mn distance,resulting in the anti ferromagnetic state in the austenitic and martensitic phases of the alloys.The total magnetic moment of the alloy decreases with the increasing Mn content;it is ascribed to the antiferromagnetic magnetic moments of the excess Mn atoms.When x=0,the alloy does not undergo martensitic transformation since the austenite has absolute phase stability.The martensitic transformation will occur during cooling process for x=1 or 2,owing to the energy difference between the austenite and the martensite could provide the driving force for the phase transformation.The elastic properties of the cubic austenitic phase for the Ni2 MnTi alloy is calculated,and the results reveal the reason why Ni-Mn-Ti alloy has excellent mechanical properties.The origin of martensitic transformation and magnetic properties was discussed based on the electronic density of states.展开更多
All intermetallic phases have a tendency to atomic long-range ordering, according to the ordering energy, they may be permanently ordered (up to the melting-point) or reversibly ordered (up to a critical temperature)....All intermetallic phases have a tendency to atomic long-range ordering, according to the ordering energy, they may be permanently ordered (up to the melting-point) or reversibly ordered (up to a critical temperature). The paper considers ways of disordering intermetallic phases, in relation to the ordering energy and diffusivities, and some properties of partially ordered intermetallic phases (including mechanical properties) The kinetics of re-ordering of disordered starting material will be examined,including sluggishly ordering phases (which can be aided by concurrent irradiation). The circumstances under which a partially disordered intermetallic phase may transform into an amorphous form will be outlined.展开更多
基金supported financially by the National Natural Science Foundation of China (No.51771044)the Natural Science Foundation of Hebei Province (No.E2019501061)+2 种基金the Fundamental Research Funds for the Central Universities (No.N2023027)the Programme of Introducing Talents of Discipline Innovation to Universities 2.0 (the"111 Project"of China 2.0,No.BP0719037)the LiaoNing Revitalization Talents Program (No.XLYC1802023)。
文摘In this work,the B2 partial disordered structure of the austenitic parent phase,martensitic transformation,elastic and magnetic properties of the Ni8 Mn4+xTi4-x(x=0,1 and 2) Heusler alloys have been systematically investigated by the first-principles calculations.The preferential atomic occupation of B2 structure is one Ti atom exchange with the nearest neighboring Mn atom from the view of lowest energy principle.This disordered exchange sites(Mn-Ti) and the excess Mn atoms occupying the Ti sites(MnTi)could reduce the nearest Mn-Mn distance,resulting in the anti ferromagnetic state in the austenitic and martensitic phases of the alloys.The total magnetic moment of the alloy decreases with the increasing Mn content;it is ascribed to the antiferromagnetic magnetic moments of the excess Mn atoms.When x=0,the alloy does not undergo martensitic transformation since the austenite has absolute phase stability.The martensitic transformation will occur during cooling process for x=1 or 2,owing to the energy difference between the austenite and the martensite could provide the driving force for the phase transformation.The elastic properties of the cubic austenitic phase for the Ni2 MnTi alloy is calculated,and the results reveal the reason why Ni-Mn-Ti alloy has excellent mechanical properties.The origin of martensitic transformation and magnetic properties was discussed based on the electronic density of states.
文摘All intermetallic phases have a tendency to atomic long-range ordering, according to the ordering energy, they may be permanently ordered (up to the melting-point) or reversibly ordered (up to a critical temperature). The paper considers ways of disordering intermetallic phases, in relation to the ordering energy and diffusivities, and some properties of partially ordered intermetallic phases (including mechanical properties) The kinetics of re-ordering of disordered starting material will be examined,including sluggishly ordering phases (which can be aided by concurrent irradiation). The circumstances under which a partially disordered intermetallic phase may transform into an amorphous form will be outlined.
