CN103745028A - Simulation test method for heat fatigue performance of material interface of micro-nanometer device - Google Patents
Simulation test method for heat fatigue performance of material interface of micro-nanometer device Download PDFInfo
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- CN103745028A CN103745028A CN201310639313.7A CN201310639313A CN103745028A CN 103745028 A CN103745028 A CN 103745028A CN 201310639313 A CN201310639313 A CN 201310639313A CN 103745028 A CN103745028 A CN 103745028A
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Abstract
The invention discloses a simulation test method for the heat fatigue performance of a material interface of a micro-nanometer device. According to the method, firstly, a material interface model is established, secondly, heat flow and heat fatigue loading simulation is conducted on the material interface, thirdly, an MD simulation method is used for tensile failure simulation and shear failure simulation on the material interface, and therefore a simulation test of the heat fatigue performance of the material interface of the micro-nanometer device is completed. The simulation test method is based on the molecular dynamics and realizes simulation and testing of the heat fatigue performance of the material interface, and therefore the binding force of different material interface combinations is tested.
Description
Technical field
The present invention relates to a kind of thermal fatigue property analog detection method, particularly a kind of thermal fatigue property analog detection method for micro-nano device material interface.
Background technology
Along with developing rapidly of electronic technology, electronic technology is widely used in dual-use every field.In order to guarantee the adaptive faculty of the thermal reliability of components and parts and equipment and the severe environmental conditions to temperature, pressure variation, the heat control of electronic devices and components and equipment and thermoanalysis technology have obtained general attention and development.The development of miniaturization, microminaturization and the integrated technology of electronic devices and components, make the components and parts number that each integrated circuit comprises exceed 2500, due to the development of the microelectric techniques such as VLSI (very large scale integrated circuit) (VLSIC), special IC (ASIC), very high speed integrated circuit (VHSIC), the packing density of microelectronic component and equipment is in rapid improve.Along with the raising of packing density, the heat flow density of assembly and equipment is also increasing sharply.Research shows, the heat flow density of chip-scale is up to 100W/cm
2, it is only than low two orders of magnitude of the heat flow density on sun surface.The temperature on sun surface can reach 6000 ℃, and the junction temperature of semiconductor integrated circuit chip should be lower than 100 ℃.So high heat flow density, if do not take rational Evolution of Thermal Control Technique, will have a strong impact on the thermal reliability of electronic devices and components and equipment.Temperature control in nano functional device is the serious problems of following whole world facing, has become countries in the world gordian technique in the urgent need to address to the temperature interface fail-safe analysis that repeatedly repeated action is relevant.
Sandwich construction and multiple interface are ubiquitous phenomenons in electron device itself and device interconnection and encapsulation, and interface debonding lost efficacy becomes the major issue of properties of product and the care of reliability aspect.Researcher finds that by great many of experiments interface is micro-system manufacturing and operating key component both at home and abroad, and a lot of destruction and defect all occur near interface.At present, the characteristic dimension of smallest chip has reached micron dimension, and interfacial effect is more and more obvious, imperative to the research of micro interface related physical rule.IC means that towards microminiaturization development the requirement to conducting heat is more and more higher, some phenomenons are as room, interstitial atom, hole, impurity, crystal lattice stress, interfacial effect etc. have considerable influence to conducting heat, and wherein interface resistance is larger to microcosmic Heat Transfer Influence, and macro approach is no longer applicable.By microcosmic approach, can set up the basic understanding to material behavior, it becomes the indispensable important means that develops new material and high performance device just gradually.
Along with the development of the microelectric techniques such as VLSI (very large scale integrated circuit) (VLSIC), special IC (ASIC), very high speed integrated circuit (VHSIC), the packing density of microelectronic component and equipment is in rapid improve, the heat flow density of assembly and equipment is also increasing sharply, and has become countries in the world gordian technique in the urgent need to address to the temperature interface fail-safe analysis that repeatedly repeated action is relevant.Sandwich construction and multiple interface are ubiquitous phenomenons in electron device itself and device interconnection and encapsulation, and interface debonding lost efficacy becomes the major issue of properties of product and the care of reliability aspect.
Summary of the invention
The object of the invention is to, a kind of micro-nano device material interface thermal fatigue property analog detection method is provided.The present invention is based on molecular dynamics, realize the simulation of material interface thermal fatigue property and method of testing, thereby the adhesion of different materials interface combinations is tested.
Technical scheme of the present invention: a kind of micro-nano device material interface thermal fatigue property analog detection method, it is characterized in that: first set up material interface model, then material interface is carried out to hot-fluid and heat fatigue loading simulation, recycling MD analogy method is carried out tension failure simulation and shear fracture simulation to material interface, thereby realizes micro-nano device material interface thermal fatigue property simulation test.
In aforesaid micro-nano device material interface thermal fatigue property analog detection method, concrete grammar carries out in the steps below:
(1) material interface MD model is set up respectively in the bi-material interface of micro-nano device material, obtain SiCN sill MD model and matrix material MD model;
(2) SiCN sill MD model and matrix material MD model combination are obtained to initial interface structure;
(3) make initial interface structure at 300K balance 10ps, the pressure of the horizontal direction atmospheric pressure that maintains the standard, vertical interface direction applies 20MPa pressure;
(4) be heated to 600K and keep 20ps, making interface atom obtain full relaxation;
(5) be annealed to 300K and keep 10ps, vertical interface directional pressure becomes standard atmospheric pressure;
(6) relaxation 10ps makes it reach state of minimum energy, obtains initial interface model;
(7) carry out hot-fluid and heat fatigue loading simulation;
(8) utilize MD analogy method to carry out tension failure simulation and shear fracture simulation, obtain interphase fracture energy, realized the adhesion simulation test to different materials interface in micro-nano device.
In aforesaid micro-nano device material interface thermal fatigue property analog detection method, the method of described hot-fluid and heat fatigue loading simulation is, in initial interface model, the atom in each 1nm region of bottom surface and end face is fixed, the atom in adjacent 2nm region applies respectively cryostat and heating bath with it, not identical energy added and removed from heating bath and cryostat respectively each time, thereby produce hot-fluid in the direction perpendicular to interface, at other both directions, adopt periodic boundary condition, finally adopt method of temperature control to simulate Thermal Cycling.
In aforesaid micro-nano device material interface thermal fatigue property analog detection method, described simulation thermal circulation method is, temperature is increased to 400K, and at 400K balance 20ps; Then progressively temperature is adjusted to 250K, after 250K balance 20ps, heats up again.
In aforesaid micro-nano device material interface thermal fatigue property analog detection method, described utilize MD analogy method to carry out tension failure analogy method to be, the size of simulating box z direction by increase realizes strain, and apply strain is 0.0025 at every turn, and relaxation 20ps, until fracture completely.
In aforesaid micro-nano device material interface thermal fatigue property analog detection method, described utilize MD analogy method to carry out shear fracture analogy method to be, by being applied to contrary displacement at shear direction, the atom on material interface border, both sides realizes strain, apply strain is 0.0025 at every turn, and relaxation 20ps, until fracture completely.
Compared with prior art, the present invention is a kind of simulation of material interface thermal fatigue property and method of testing based on molecular dynamics.The adhesion of interface combinations that can be different from the angle analysis calculating by MD modeling interface energy to failure.Method of the present invention is simple, and the accuracy of test is high, reduces the damage to product, reduces testing cost, thereby can guarantee the Performance And Reliability of product.
Accompanying drawing explanation
Fig. 1 is the basic flow sheet of melt-quench method;
Fig. 2 is the basic flow sheet of MD interface tension fracture analogy method;
Fig. 3 is the design of graphics of heat transfer model hot-fluid boundary condition;
Fig. 4 is Al-W interface cut test result figure before thermal cycle loads;
Fig. 5 is Al-W interface cut test result figure after thermal cycle loads
Fig. 6 is Cr-W interface cut test result figure before thermal cycle loads;
Fig. 7 is Cr-W interface cut test result figure after thermal cycle loads;
Fig. 8 is the crucial load diagram that scratch experiment obtains
Fig. 9 is the interphase fracture energy figure that analogy method obtains.
Embodiment
Below in conjunction with drawings and Examples, the present invention is further illustrated, but not as the foundation to the present invention's restriction.
Embodiment.A kind of micro-nano device material interface thermal fatigue property analog detection method, first set up material interface model, then material interface is carried out to hot-fluid and heat fatigue loading simulation, recycling MD analogy method is carried out tension failure simulation and shear fracture simulation to material interface, thereby realizes micro-nano device material interface thermal fatigue property simulation test.
Preferably, concrete grammar carries out in the steps below:
The MD model of crystalline material can directly build by crystal type and cell parameter, and the MD model of non-crystalline material is pressed melt-quench method and built, and its basic procedure as shown in Figure 1.
(1) material interface MD model is set up respectively in the bi-material interface of micro-nano device material, obtain SiCN sill MD model and matrix material MD model;
(2) SiCN sill MD model and matrix material MD model combination are obtained to initial interface structure;
(3) make initial interface structure at 300K balance 10ps, the pressure of the horizontal direction atmospheric pressure that maintains the standard, vertical interface direction applies 20MPa pressure;
(4) be heated to 600K and keep 20ps, making interface atom obtain full relaxation;
(5) be annealed to 300K and keep 10ps, vertical interface directional pressure becomes standard atmospheric pressure;
(6) relaxation 10ps makes it reach state of minimum energy, obtains initial interface model;
(7) carry out hot-fluid and heat fatigue loading simulation;
(8) utilize MD analogy method to carry out tension failure simulation and shear fracture simulation, obtain interphase fracture energy, realized the adhesion simulation test to different materials interface in micro-nano device.
The method of described hot-fluid and heat fatigue loading simulation is, in initial interface model, the atom in each 1nm region of bottom surface and end face is fixed, the atom in adjacent 2nm region applies respectively cryostat and heating bath with it, as shown in Figure 3, not identical energy added and removed from heating bath and cryostat respectively each time, thereby in the direction perpendicular to interface, produce hot-fluid, at other both directions, adopt periodic boundary condition, finally adopt method of temperature control to simulate Thermal Cycling.Described simulation thermal circulation method is, temperature is increased to 400K, and at 400K balance 20ps; Then progressively temperature is adjusted to 250K, after 250K balance 20ps, heats up again.
Interface thermal behavior is calculated as follows: every monatomic transient temperature by its around in the sphere take radius as r the medial temperature of atom determine, for atom j, transient temperature can be calculated by following formula,
Wherein
for Boltzmann's constant,
it is the kinetic energy sum of all atoms in sphere.Hot-fluid by certain volume can be calculated by following formula,
In Molecular Dynamics Model, interface resistance represents with following formula,
Wherein T is interface temperature,
can be obtained by following formula:
Wherein
it is incident angle.
Described utilize MD analogy method to carry out tension failure analogy method to be, the size of simulating box z direction by increase realizes strain, and apply strain is 0.0025 at every turn, and relaxation 20ps, until fracture completely.Its flow process as shown in Figure 2.
Described utilize MD analogy method to carry out shear fracture analogy method to be, by the atom on material interface border, both sides is applied to contrary displacement at shear direction, to realize strain, apply strain is 0.0025 at every turn, and relaxation 20ps, until fracture completely.
Interface mechanical characteristic is calculated as follows:
Atom i is at the stress tensor σ of cartesian coordinate system
α β(i) by formula (1), calculated,
Wherein, α, β=x, y, z, Ω
ifor the volume of atom i, r
α(i, j) is the position vector of atom i and atom j in α direction, F
β(i, j) is atom j acting force to i in β direction.Stress to certain area atom around atom i averages, and obtains the mean stress tensor of atom i,
Interphase fracture energy can be obtained by the difference of the potential energy of the total potential energy of interface system and boundary material released state,
Wherein, the right Section 1 is the potential energy sum of all atom pairs, and the right Section 2 does not comprise the interaction potential of interface different materials atom, because bi-material does not exist interaction in released state.By the calculating of interphase fracture energy, can analyze the adhesion of different interface combinations.
((Molecular Dynamics, MD) simulation is the most general modeling and the analogy method of micro/nano-scale application to molecular dynamics, and the interaction in its system between each particle is determined according to quantum mechanics and experiment.The motion details of atom can not only be obtained, various observations can also be as testing, carried out.For many theoretical analysis and experiment observe on all inscrutable phenomenon make certain microscopic explanation, be a kind of be highly suitable for interface heat transfer analyze ways and means.
Contrast experiment of the present invention is as follows: here with W, and Cr, tri-kinds of metals of Al are example, have built Cr-W, two interface combinations of Al-W.By magnetically controlled sputter method, prepare interface sample, adopt high low temperature combined test chamber to carry out thermal cycle loading, adopt the Japanese Rhesca CSR-2000 of company type scarification tester to carry out boundary strength test, analyze the impact of thermal force on interface bond strength and feature, and contrast with analog result.
Different interface combinations is carried out to cut test, can obtain the time dependent curve of load.Wherein, horizontal ordinate represents the time, the parameter sensing that the ordinate on the left side is streaking device, and the ordinate on the right side represents load.As shown in Fig. 4 (before Al-W interface cut test result thermal cycle loading), Fig. 5 (the cut test result thermal cycle of Al-W interface loads rear), Fig. 6 (before Cr-W interface cut test result thermal cycle loading) and Fig. 7 (the cut test result thermal cycle of Cr-W interface loads rear), time there is an obvious flex point on m-loading curve curve, can characterize the bond strength between double layer of metal film by load corresponding to this flex point.
By the calculating of MD modeling interface energy to failure, the adhesion of interface combinations that can be different from the angle analysis calculating.Fig. 8 and Fig. 9 have listed respectively the interfacial fracture energy result that the crucial load result in interface based on scratch experiment and MD analogy method obtain, and can find out that result that MD calculates conforms to testing, and the adhesion at Al-W interface is larger than Cr-W interface.The angle analysis loading from heat, thermal force is less than Cr-W interface on the impact at Al-W interface.By with the result comparative illustration of experiment MD simulation can be used for the adhesion at different materials interface to carry out simulation test.
Claims (6)
1. a micro-nano device material interface thermal fatigue property analog detection method, it is characterized in that: first set up material interface model, then material interface is carried out to hot-fluid and heat fatigue loading simulation, recycling MD analogy method is carried out tension failure simulation and shear fracture simulation to material interface, thereby realizes micro-nano device material interface thermal fatigue property simulation test.
2. micro-nano device material interface thermal fatigue property analog detection method according to claim 1, is characterized in that: concrete grammar carries out in the steps below:
(1) material interface MD model is set up respectively in the bi-material interface of micro-nano device material, obtain SiCN sill MD model and matrix material MD model;
(2) SiCN sill MD model and matrix material MD model combination are obtained to initial interface structure;
(3) make initial interface structure at 300K balance 10ps, the pressure of the horizontal direction atmospheric pressure that maintains the standard, vertical interface direction applies 20MPa pressure;
(4) be heated to 600K and keep 20ps, making interface atom obtain full relaxation;
(5) be annealed to 300K and keep 10ps, vertical interface directional pressure becomes standard atmospheric pressure;
(6) relaxation 10ps makes it reach state of minimum energy, obtains initial interface model;
(7) carry out hot-fluid and heat fatigue loading simulation;
(8) utilize MD analogy method to carry out tension failure simulation and shear fracture simulation, obtain interphase fracture energy, realized the adhesion simulation test to different materials interface in micro-nano device.
3. micro-nano device material interface thermal fatigue property analog detection method according to claim 2, it is characterized in that: the method for described hot-fluid and heat fatigue loading simulation is, in initial interface model, the atom in each 1nm region of bottom surface and end face is fixed, the atom in adjacent 2nm region applies respectively cryostat and heating bath with it, not identical energy added and removed from heating bath and cryostat respectively each time, thereby produce hot-fluid in the direction perpendicular to interface, at other both directions, adopt periodic boundary condition, finally adopt method of temperature control to simulate Thermal Cycling.
4. micro-nano device material interface thermal fatigue property analog detection method according to claim 3, is characterized in that: described simulation thermal circulation method is, temperature is increased to 400K, and at 400K balance 20ps; Then progressively temperature is adjusted to 250K, after 250K balance 20ps, heats up again.
5. micro-nano device material interface thermal fatigue property analog detection method according to claim 2, it is characterized in that: described utilize MD analogy method to carry out tension failure analogy method to be, the size of simulating box z direction by increase realizes strain, apply strain is 0.0025 at every turn, and relaxation 20ps, until fracture completely.
6. micro-nano device material interface thermal fatigue property analog detection method according to claim 2, it is characterized in that: described utilize MD analogy method to carry out shear fracture analogy method to be, by being applied to contrary displacement at shear direction, the atom on material interface border, both sides realizes strain, apply strain is 0.0025 at every turn, and relaxation 20ps, until fracture completely.
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| CN106682379A (en) * | 2015-11-06 | 2017-05-17 | 南京理工大学 | Simulation method of CL-20/DNB eutectic compound |
| CN107256277A (en) * | 2017-02-15 | 2017-10-17 | 武汉理工大学 | A kind of bimodal polyethylene molecular breakdown analogy method and device |
| CN108664669A (en) * | 2017-03-27 | 2018-10-16 | 无锡市五十五度科技有限公司 | A kind of BGA solder joints thermal life prediction technique, test platform and test cabinet |
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| CN101515307A (en) * | 2009-02-11 | 2009-08-26 | 江苏大学 | Multi-physical field interface multi-scale design method of structure of micro-nano electronic device |
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| NINGBO LIAO 等: "Numerical and experimental investigation for the effects of thermal loading on properties of nanoscale materials interface", 《MATERIALS SCIENCE AND ENGINEERING A》 * |
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Cited By (4)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN106682379A (en) * | 2015-11-06 | 2017-05-17 | 南京理工大学 | Simulation method of CL-20/DNB eutectic compound |
| CN107256277A (en) * | 2017-02-15 | 2017-10-17 | 武汉理工大学 | A kind of bimodal polyethylene molecular breakdown analogy method and device |
| CN107256277B (en) * | 2017-02-15 | 2020-06-19 | 武汉理工大学 | Bimodal polyethylene molecular fracture simulation method and device |
| CN108664669A (en) * | 2017-03-27 | 2018-10-16 | 无锡市五十五度科技有限公司 | A kind of BGA solder joints thermal life prediction technique, test platform and test cabinet |
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Application publication date: 20140423 |