CAJ | 학술논문

采用基于投影缀加波赝势和广义梯度近似的第一性原理和特殊准随机结构模型计算FCC结构Fe-25Cu、Fe-31.25Cu、Fe-3.125Ni-25Cu和Fe-3.125Ni-31.25Cu无序固溶体的基态性质、弹性常数以及电子结构，其中无序固溶体晶胞结构建立在由特殊准随机结构方法所产生的结构模型基础上。计算结果表明：FCC 结构Fe-Ni-Cu无序固溶体存在无磁性与铁磁性两种状态，其中铁磁性 Fe-Cu 和 Fe-Ni-Cu 无序固溶体的能量相对较低；铁磁性Fe-25Cu和Fe-3.125Ni-25Cu无序固溶体不满足Born弹性稳定性准则，而Fe-31.25Cu和Fe-3.125Ni-31.25Cu无序固溶体满足Born弹性稳定性准则，以亚稳态形式存在，合金元素Ni的加入显著提高了铁磁性FCC结构Fe-31.25Cu无序固溶体的结构稳定性。
채용기우투영철가파안세화엄의제도근사적제일성원리화특수준수궤결구모형계산FCC결구Fe-25Cu、Fe-31.25Cu、Fe-3.125Ni-25Cu화Fe-3.125Ni-31.25Cu무서고용체적기태성질、탄성상수이급전자결구，기중무서고용체정포결구건립재유특수준수궤결구방법소산생적결구모형기출상。계산결과표명：FCC 결구Fe-Ni-Cu무서고용체존재무자성여철자성량충상태，기중철자성 Fe-Cu 화 Fe-Ni-Cu 무서고용체적능량상대교저；철자성Fe-25Cu화Fe-3.125Ni-25Cu무서고용체불만족Born탄성은정성준칙，이Fe-31.25Cu화Fe-3.125Ni-31.25Cu무서고용체만족Born탄성은정성준칙，이아은태형식존재，합금원소Ni적가입현저제고료철자성FCC결구Fe-31.25Cu무서고용체적결구은정성。
The first-principles method based on projector augmented wave pseudo-potential and generalized gradient approximation was employed to calculate the ground state properties, elastic constants and electronic structures of FCC structured Fe-25Cu, Fe-31.25Cu, Fe-3.125Ni-25Cu and Fe-3.125Ni-31.25Cu random solid solutions. The cells of the random solid solutions were established based on the special quasirandom structure (SQS) models. The calculated results show that nonmagnetic and ferromagnetic states exist in FCC Fe-Ni-Cu random solid solutions, and Fe-Cu and Fe-Ni-Cu random solid solutions in the ferromagnetic state have lower energy. The ferromagnetic Fe-25Cu and Fe-3.125Ni-25Cu random solid solutions do not satisfy Born criterion of elastic stability, whereas the Fe-31.25Cu and Fe-3.125Ni-31.25Cu random solid solutions satisfy Born criterion of elastic stability and can exist as a metastable phase. The addition of alloying element of nickel can significantly improve the structural stability of FCC Fe-31.25Cu random solid solution.