通过原位腐蚀观察和基于密度泛函理论的第一性原理计算方法,从微观角度研究了稀土元素铈(Ce)对J5不锈钢中夹杂物的改性和夹杂物诱导腐蚀的机理.采用扫描电子显微镜与能谱分析了稀土元素Ce改性夹杂物的过程中夹杂物成分和类型的变化,观...通过原位腐蚀观察和基于密度泛函理论的第一性原理计算方法,从微观角度研究了稀土元素铈(Ce)对J5不锈钢中夹杂物的改性和夹杂物诱导腐蚀的机理.采用扫描电子显微镜与能谱分析了稀土元素Ce改性夹杂物的过程中夹杂物成分和类型的变化,观察到的代表夹杂物为Ce Al O_(3)-Ce_(2)O_(2)S、Ce_(2)O_(3)-Ce_(2)O_(2)S、Mn S等.根据形成能计算,经稀土元素Ce处理后,生成了稳定的Ce_(2)O_(3)、Ce_(2)O_(2)S、Ce Al O_(3)夹杂物.通过表面能判断了晶面的稳定性,Fe(100)-2面的表面能经收敛测得为2.4374 J·m^(-2),该晶面的功函数为4.7352 e V.通过对比夹杂物与钢基体的功函数与计算电势差,分析了不同含Ce夹杂物诱导点蚀的趋势,探讨了不同原子位置、原子数量和不同slab模型对功函数的影响.研究表明,与Fe(100)-2面的电子功函数相比,Mn S以及改性后3种夹杂物Ce S、Ce_(2)O_(3)和Ce_(2)O_(2)S电势差大多小于0,Ce Al O_(3)的电势差在0 e V左右.夹杂物不同晶面对功函数影响很大,O、S等非金属原子数量多的晶面功函数平均值较高,添加稀土元素Ce可以有效降低晶面功函数.5种夹杂物和钢基体的平均功函数大小顺序为Ce Al O_(3)>Fe>Mn S>Ce S>Ce_(2)O_(2)S>Ce_(2)O_(3).结合不锈钢中复合夹杂物的实验结果可知,Ce_(2)O_(3)诱导点蚀发生的概率最高,Ce Al O_(3)可以有效提高钢的耐腐蚀能.展开更多
Tin monoxide(SnO) is an interesting two-dimensional material because it is a rare oxide semiconductor with bipolar conductivity.However, the lower room temperature mobility limits the applications of SnO in the future...Tin monoxide(SnO) is an interesting two-dimensional material because it is a rare oxide semiconductor with bipolar conductivity.However, the lower room temperature mobility limits the applications of SnO in the future.Thus, we systematically investigate the effects of different layer structures and strains on the electron–phonon coupling and phonon-limited mobility of SnO.The A2uphonon mode in the high-frequency region is the main contributor to the coupling with electrons for different layer structures.Moreover, the orbital hybridization of Sn atoms existing only in the bilayer structure changes the conduction band edge and conspicuously decreases the electron–phonon coupling, and thus the electronic transport performance of the bilayer is superior to that of other layers.In addition, the compressive strain of ε=-1.0% in the monolayer structure results in a conduction band minimum(CBM) consisting of two valleys at the Γ point and along the M–Γ line, and also leads to the intervalley electronic scattering assisted by the Eg(-1)mode.However, the electron–phonon coupling regionally transferring from high frequency A2uto low frequency Eg(-1)results in little change of mobility.展开更多
First-principles calculations and Monte Carlo simulations reveal that single-layer and double-layer VX_(2)(X=Cl,Br)can be tuned from antiferromagnetic(AFM)semiconductors to ferromagnetic(FM)state when biaxial tensile ...First-principles calculations and Monte Carlo simulations reveal that single-layer and double-layer VX_(2)(X=Cl,Br)can be tuned from antiferromagnetic(AFM)semiconductors to ferromagnetic(FM)state when biaxial tensile stress is applied.Their ground states are all T phase.The biaxial tensile stress at the phase transition point of the double-layer VX_(2) is larger than that of the single-layer VX_(2).The direct band gaps can be also manipulated by biaxial tensile stress as they increases with increasing tensile stress to a critical point and then decreases.The Neel temperature(´TN)of double-layer VX_(2) are higher than that of single-layer.As the stress increases,the TN of all materials tend to increase.The magnetic moment increases with the increase of biaxial tensile stress,and which become insensitive to stress after the phase transition points.Our research provides a method to control the electronic and magnetic properties of VX_(2) by stress,and the single-layer and double-layer VX_(2) may have potential applications in nano spintronic devices.展开更多
Both boron nitride(BN)and carbon(C)have sp,sp^(2)and sp^(3)hybridization modes,thus resulting in a variety of BN and C polymorphs with similar structures,such as hexagonal BN(hBN)and graphite,cubic BN(cBN)and diamond....Both boron nitride(BN)and carbon(C)have sp,sp^(2)and sp^(3)hybridization modes,thus resulting in a variety of BN and C polymorphs with similar structures,such as hexagonal BN(hBN)and graphite,cubic BN(cBN)and diamond.Here,five types of BN polymorph structures are proposed theoretically,inspired by the graphite-diamond hybrid structures discovered in a recent experiment.These BN polymorphs with graphite-diamond hybrid structures possess excellent mechanical properties with combined high hardness and high ductility,and also exhibit various electronic properties such as semi-conductivity,semi-metallicity,and even one-and two-dimensional conductivity,differing from known insulators hBN and cBN.The simulated diffraction patterns of these BN hybrid structures could account for the unsolved diffraction patterns of intermediate products composed of so-called“compressed hBN”and diamond-like BN,caused by phase transitions in previous experiments.Thus,this work provides a theoretical basis for the presence of these types of hybrid materials during phase transitions between graphite-like and diamond-like BN polymorphs.展开更多
文摘通过原位腐蚀观察和基于密度泛函理论的第一性原理计算方法,从微观角度研究了稀土元素铈(Ce)对J5不锈钢中夹杂物的改性和夹杂物诱导腐蚀的机理.采用扫描电子显微镜与能谱分析了稀土元素Ce改性夹杂物的过程中夹杂物成分和类型的变化,观察到的代表夹杂物为Ce Al O_(3)-Ce_(2)O_(2)S、Ce_(2)O_(3)-Ce_(2)O_(2)S、Mn S等.根据形成能计算,经稀土元素Ce处理后,生成了稳定的Ce_(2)O_(3)、Ce_(2)O_(2)S、Ce Al O_(3)夹杂物.通过表面能判断了晶面的稳定性,Fe(100)-2面的表面能经收敛测得为2.4374 J·m^(-2),该晶面的功函数为4.7352 e V.通过对比夹杂物与钢基体的功函数与计算电势差,分析了不同含Ce夹杂物诱导点蚀的趋势,探讨了不同原子位置、原子数量和不同slab模型对功函数的影响.研究表明,与Fe(100)-2面的电子功函数相比,Mn S以及改性后3种夹杂物Ce S、Ce_(2)O_(3)和Ce_(2)O_(2)S电势差大多小于0,Ce Al O_(3)的电势差在0 e V左右.夹杂物不同晶面对功函数影响很大,O、S等非金属原子数量多的晶面功函数平均值较高,添加稀土元素Ce可以有效降低晶面功函数.5种夹杂物和钢基体的平均功函数大小顺序为Ce Al O_(3)>Fe>Mn S>Ce S>Ce_(2)O_(2)S>Ce_(2)O_(3).结合不锈钢中复合夹杂物的实验结果可知,Ce_(2)O_(3)诱导点蚀发生的概率最高,Ce Al O_(3)可以有效提高钢的耐腐蚀能.
基金Project supported by the National Natural Science Foundation of China(Grant No.11747054)the Specialized Research Fund for the Doctoral Program of Higher Education of China(Grant No.2018M631760)+1 种基金the Project of Hebei Educational Department,China(Grant Nos.ZD2018015 and QN2018012)the Advanced Postdoctoral Programs of Hebei Province,China(Grant No.B2017003004)
文摘Tin monoxide(SnO) is an interesting two-dimensional material because it is a rare oxide semiconductor with bipolar conductivity.However, the lower room temperature mobility limits the applications of SnO in the future.Thus, we systematically investigate the effects of different layer structures and strains on the electron–phonon coupling and phonon-limited mobility of SnO.The A2uphonon mode in the high-frequency region is the main contributor to the coupling with electrons for different layer structures.Moreover, the orbital hybridization of Sn atoms existing only in the bilayer structure changes the conduction band edge and conspicuously decreases the electron–phonon coupling, and thus the electronic transport performance of the bilayer is superior to that of other layers.In addition, the compressive strain of ε=-1.0% in the monolayer structure results in a conduction band minimum(CBM) consisting of two valleys at the Γ point and along the M–Γ line, and also leads to the intervalley electronic scattering assisted by the Eg(-1)mode.However, the electron–phonon coupling regionally transferring from high frequency A2uto low frequency Eg(-1)results in little change of mobility.
基金supported by the National Natural Science Foundation of China(Grant Nos.11904312 and 11904313)the Project of Hebei Educational Department,China(Grant Nos.ZD2018015 and QN2018012)the Natural Science Foundation of Hebei Province,China(Grant No.A2019203507).
文摘First-principles calculations and Monte Carlo simulations reveal that single-layer and double-layer VX_(2)(X=Cl,Br)can be tuned from antiferromagnetic(AFM)semiconductors to ferromagnetic(FM)state when biaxial tensile stress is applied.Their ground states are all T phase.The biaxial tensile stress at the phase transition point of the double-layer VX_(2) is larger than that of the single-layer VX_(2).The direct band gaps can be also manipulated by biaxial tensile stress as they increases with increasing tensile stress to a critical point and then decreases.The Neel temperature(´TN)of double-layer VX_(2) are higher than that of single-layer.As the stress increases,the TN of all materials tend to increase.The magnetic moment increases with the increase of biaxial tensile stress,and which become insensitive to stress after the phase transition points.Our research provides a method to control the electronic and magnetic properties of VX_(2) by stress,and the single-layer and double-layer VX_(2) may have potential applications in nano spintronic devices.
基金supported by the National Natural Science Foundation of China(Grant Nos.52090020,91963203,U20A20238,51772260,52073245,and 51722209)the National Key R&D Program of China(Grant Nos.2018YFA0703400 and 2018YFA0305900)+1 种基金the Natural Science Foundation for Distinguished Young Scholars of Hebei Province of China(Grant No.E2018203349)the Talent Research Project in Hebei Province(Grant No.2020HBQZYC003)。
文摘Both boron nitride(BN)and carbon(C)have sp,sp^(2)and sp^(3)hybridization modes,thus resulting in a variety of BN and C polymorphs with similar structures,such as hexagonal BN(hBN)and graphite,cubic BN(cBN)and diamond.Here,five types of BN polymorph structures are proposed theoretically,inspired by the graphite-diamond hybrid structures discovered in a recent experiment.These BN polymorphs with graphite-diamond hybrid structures possess excellent mechanical properties with combined high hardness and high ductility,and also exhibit various electronic properties such as semi-conductivity,semi-metallicity,and even one-and two-dimensional conductivity,differing from known insulators hBN and cBN.The simulated diffraction patterns of these BN hybrid structures could account for the unsolved diffraction patterns of intermediate products composed of so-called“compressed hBN”and diamond-like BN,caused by phase transitions in previous experiments.Thus,this work provides a theoretical basis for the presence of these types of hybrid materials during phase transitions between graphite-like and diamond-like BN polymorphs.