Large-scale molecular-dynamics simulations of martensitic nucleation and shape-memory effects in transition metal alloys

被引：13

作者：

Entel, P ^{[1
]}

Kadau, K ^{[1
]}

Meyer, R ^{[1
]}

Herper, HC ^{[1
]}

Schröter, M ^{[1
]}

Hoffmann, E ^{[1
]}

机构：

[1] Univ Duisburg Gesamthsch, D-47048 Duisburg, Germany

来源：

PHASE TRANSITIONS | 1998年 / 65卷 / 1-4期

关键词：

martensitic transitions; molecular-dynamics simulations; transition metal alloys;

D O I：

10.1080/01411599808209282

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

We discuss results of ab initio and molecular-dynamics simulations of structural phase transformations in magnetic transition metal alloys. In the simulations we make use of the embedded-atom method which allows to take into account the elastic behavior as well as phonon frequencies and vacancy-formation energy of the alloy under consideration. Also this method allows to simulate a large number of atoms required for the simulation of non-equilibrium phase transformations. Structural transformations are possible to simulate either by using the Parrinello scheme for a fluctuating volume box containing the atoms, or by using open boundary conditions. It is shown that structural transformations in the magnetic systems are different from corresponding transitions in the non-magnetic alloys. The simulations describe the large supercooling and superheating effect associated with the structural transformation as a function of the temperature and concentration as well as its dependence on lattice defects. In addition we show that also shape-memory effects can be simulated.

引用

页码：79 / 108

页数：30

共 59 条

[1] HIGH-TEMPERATURE MOMENT-VOLUME INSTABILITY AND ANTI-INVAR OF GAMMA-FE [J].